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..

:
()

: -53
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2010


. .............................................................................................................. 3
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................................................................................................................ 17

.
(),
, -Sn.
.

:

.


: ,
.
.
, :

.
,
.
,

.

( Bu2Sn(OH)O2C(CH2)10CH3

).
, ,
()
.
3

HyperChem v.8.0.8.
3 (Parametric Model 3).
.
-

13

ACD/LABS 12.0.
-
ACD/LABS 12.0.


:
Bu2SnO + 2CH3(CH2)10COOH


-H2O

Bu2Sn[O2C(CH2)10CH3]2

12,12'-(dibutylstannanediyl)didodecanoic acid
ENERGIES AND GRADIENT
Total Energy = -139323.9300125 (kcal/mol)
Binding Energy = -9437.7364445 (kcal/mol)
MOLECULAR POINT GROUP: CS

-
09.12.2009 22:25:00 Temporary History Record ID: 2

pKa Results
Acidic/Basic
13
27

H
H

H
H O
O

H
H

HH

HH

H
H
H
H

HH

HH
HH

HH

H
H
HH

HH

H H
HH
HH
H H Sn

HH

H
H H

H
H

HH

H
HH

H
H

Single-valued Properties
Name
LogP
MW
PSA
FRB
HDonors
HAcceptors
Rule Of 5
Boiling Point, C

Error
0.1
0.1

H
H
HH

HH

Apparent pKa Value


5.08
4.48

Value
13.64
631.56
74.6
30
2
4
2
659.22

Solubility Results
pH
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8

Sol, mg/ml
1.09e-7
1.09e-7
1.09e-7
1.09e-7
1.09e-7
1.09e-7
1.09e-7
1.09e-7
1.09e-7

Flags
N
N
N
N
N
N
N
N
N

0.0050
Sol, mg/ml

HH

Acidic/Basic
A
MA

0.0025

10

Intrinsic Solubility, mg/ml


1.0915e-7
Intrinsic Solubility, log(S, mol/l)
-9.7624
Solubility in Pure Water at pH = 6.34, mg/ml 1.465e-4

LogD Results
pH
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8

LogD
13.64
13.64
13.64
13.64
13.64
13.64
13.64
13.64
13.64

pH
0.9
1
1.1
1.2
1.3
1.4
1.5
1.6
1.7

LogD
13.64
13.64
13.64
13.64
13.64
13.64
13.64
13.64
13.64

13
12
LogD

H O

11
10

10

Calculation Info
Calculation Library
LogP Related Properties Algorithm

Value
ACD/Labs version 12.01
ACD/Labs version B

User Data

Modified
08.12.2010 20:27:00

User Notes

Formula

C32H64O4Sn

Nominal Mass 632

Exact Mass
M[M+H][M-H]-

632.382660
632.383208
633.391033
631.375383

M+
[M+H]+
[M-H]+

632.382111
633.389936
631.374286

No. Shift1 (ppm) C's


21
29.63
1
22
29.63
1
23
29.68
1
24
29.68
1
25
30.29
1
26
30.29
1
27
33.63
1
28
33.63
1
29
34.17
1
30
34.17
1
31
179.21
1
32
179.21
1
No.
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32

Atom
28
32
2
15
31
35
11
24
3
16
30
34
6
19
10
23
9
22
8
21
5
18
29
33
7
20
4
17
12
25
13
26

Type
s
s
s
s
s
s
s
s
s
s
s
s

J (Hz)
-

Exp. Shift (ppm)


9.39
9.39
9.94
9.94
13.70
13.70
24.76
24.76
26.40
26.40
27.60
27.60
28.86
28.86
29.13
29.13
29.34
29.34
29.39
29.39
29.63
29.63
29.68
29.68
30.29
30.29
33.63
33.63
34.17
34.17
179.21
179.21

Atom1
5
18
29
33
7
20
4
17
12
25
13
26

Multiplet1
M22
M21
M24
M23
M26
M25
M28
M27
M30
M29
M32
M31

Calc. Shift (ppm)


9.390
9.390
9.940
9.940
13.700
13.700
24.760
24.760
26.400
26.400
27.600
27.600
28.860
28.860
29.130
29.130
29.340
29.340
29.390
29.390
29.630
29.630
29.680
29.680
30.290
30.290
33.630
33.630
34.170
34.170
179.210
179.210

(ppm)
[29.62 .. 29.64]
[29.62 .. 29.64]
[29.67 .. 29.69]
[29.67 .. 29.69]
[30.28 .. 30.30]
[30.28 .. 30.30]
[33.62 .. 33.64]
[33.62 .. 33.64]
[34.16 .. 34.18]
[34.16 .. 34.18]
[179.20 .. 179.22]
[179.20 .. 179.22]

Difference (ppm)
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

Multiplet
M02
M01
M04
M03
M06
M05
M08
M07
M10
M09
M12
M11
M14
M13
M16
M15
M18
M17
M20
M19
M22
M21
M24
M23
M26
M25
M28
M27
M30
M29
M32
M31

210

190

CO

184.17

Date: 22-Jan-2010

File name: DBDLOCA

200

DBDLOCA

180

PPM

170

PPM

PPM

PPM

34.07

150
Owner:

140

32.0

31.81

Solvent: CDCCl3

160

34.0

130

110
SW: 20833

26.60

100
SF: 90.5530 MHz

120

28.0

29.57
29.55
29.51
29.50
29.39
29.22
29.19
29.17

30.0

25.45

26.20

90

26.0

77.36
77.00
76.65

24.81

80
TE: 297

NS: 32

70

CDCl3

24.0

60

22.0

40

30

20
SI: 32768, TD: 32768

CH3

10

13.95
13.40

LAUR2 BU2 SN IN CDCL3 C13 APT

50

CH2

-10

22.57

Bu2SnLaur2 + Bu2SnO

LaurBu2SnOSnBu2Laur

12,12'-(1,1,3,3-tetrabutyldistannoxane-1,3-diyl)didodecanoic acid

10

ENERGIES AND GRADIENT


Total Energy = -176175.4493083 (kcal/mol)
Binding Energy = -11850.3273163 (kcal/mol)
MOLECULAR POINT GROUP: C1

11

-
09.12.2009 23:23:37 Temporary History Record ID: 3

pKa Results

H
H

H
H
H
H
H
H
H
HH H
H
H
H

H
H

H
H

H
H
H
H

H
H

H
H
H
H

H
H
H
H

Apparent pKa Value


5.08
4.48

Error
0.1
0.1

O
H
H

OH

Solubility Results

H
H

Acidic/Basic
A
MA

pH
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8

H
H
H

H H

H
H

H
H
H
H

O
O H

Single-valued Properties
Name
LogP
MW
PSA
FRB
HDonors
HAcceptors
Rule Of 5
Boiling Point, C

Value
7.9
880.5
83.83
38
2
5
2
750.61

Sol, mg/ml
1.53e-4
1.53e-4
1.53e-4
1.54e-4
1.54e-4
1.54e-4
1.54e-4
1.54e-4
1.54e-4

Flags
N
N
N
N
N
N
N
N
N

8
Sol, mg/ml

H
H
H

H
H H
H
H
HH H
H
H
H H
HH
Sn
H
H
H
O
H Sn

Acidic/Basic
13
37

6
4
2

10

10

Intrinsic Solubility, mg/ml


1.5349e-4
Intrinsic Solubility, log(S, mol/l)
-6.7586
Solubility in Pure Water at pH = 5.3, mg/ml 2.8949e-3

LogD Results
pH
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8

LogD
7.9
7.9
7.9
7.9
7.9
7.9
7.9
7.9
7.9

pH
0.9
1
1.1
1.2
1.3
1.4
1.5
1.6
1.7

LogD
7.9
7.9
7.9
7.9
7.9
7.9
7.9
7.9
7.89

8
7
LogD

H
H
H

6
5
4

Calculation Info
Calculation Library
LogP Related Properties Algorithm

Value
ACD/Labs version 12.01
ACD/Labs version B

User Data

Modified
08.12.2010 20:27:00

User Notes

Formula

C40H82O5Sn2

Nominal Mass 882

Exact Mass
M[M+H][M-H]-

882.420624
882.421172
883.428997
881.413347

M+
[M+H]+
[M-H]+

882.420075
883.427900
881.412250

12

13

No.
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

(ppm)
13.76
14.76
14.80
15.24
15.27
16.51
16.98
18.22
18.25
18.69
18.72
24.22
24.76
27.41
28.37
29.13
29.19
29.34
29.39
29.80
30.29
33.95
34.17
179.21

(Hz)
1375.9
1476.1
1480.1
1524.0
1526.9
1651.1
1697.9
1821.9
1825.0
1869.0
1872.1
2422.1
2476.0
2741.0
2837.0
2913.1
2919.1
2934.1
2939.1
2979.9
3029.1
3395.1
3416.9
17921.0

No.
(ppm)
Value
1
[13.7500 .. 13.7700]
3.78946209
2
[14.7500 .. 18.7300]
7.60377693
3
[24.2100 .. 24.2300]
1.89581275
4
[24.7500 .. 24.7700]
1.89933705
5
[27.4000 .. 27.4200]
3.79679513
6
[28.3600 .. 28.3800]
3.79841399
7
[29.1200 .. 29.1400]
1.92592561
8
[29.1800 .. 29.2000]
1.92745078
9
[29.3300 .. 29.3500]
1.93972421
10
[29.3800 .. 29.4000]
1.93743932
11
[29.7900 .. 29.8100]
1.89676356
12
[30.2800 .. 30.3000]
1.89523363
13
[33.9400 .. 33.9600]
1.89638054
14
[34.1600 .. 34.1800]
1.89828312
[179.2000
15
.. 179.2200]
1.89920104

*(ppm)
13.76
14.76
14.80
15.24
15.27
16.51
16.98
18.22
18.25
18.69
18.72
24.22
24.76
27.41
28.37
29.13
29.19
29.34
29.39
29.80
30.29
33.95
34.17
179.21

*(Hz)
1376.00
1476.00
1480.00
1524.00
1527.00
1651.00
1698.00
1822.00
1825.00
1869.00
1872.00
2422.00
2476.00
2741.00
2837.00
2913.00
2919.00
2934.00
2939.00
2980.00
3029.00
3395.00
3417.00
17921.00

Absolute Value
4.40442181e+0
8.83772945e+0
2.20346808e+0
2.20756435e+0
4.41294479e+0
4.41482639e+0
2.23846769e+0
2.24024034e+0
2.25450563e+0
2.25184989e+0
2.20457315e+0
2.20279503e+0
2.20412803e+0
2.20633936e+0
2.20740628e+0

Height
0.9373
0.0413
0.0380
0.0220
0.0190
0.8059
0.4128
0.0367
0.0439
0.0195
0.0207
0.4929
0.5003
0.9971
1.0000
0.4981
0.4824
0.4849
0.4844
0.4772
0.4831
0.4800
0.4942
0.5002

*Height
1.0006
0.0430
0.0380
0.0215
0.0190
0.8385
0.4192
0.0380
0.0430
0.0190
0.0215
0.5003
0.5003
1.0006
1.0006
0.5003
0.5003
0.5003
0.5003
0.5003
0.5003
0.5003
0.5003
0.5003

*FWHH
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00

*Area
5.59
0.24
0.21
0.12
0.11
4.68
2.34
0.21
0.24
0.11
0.12
2.79
2.79
5.59
5.59
2.79
2.79
2.79
2.79
2.79
2.79
2.79
2.79
2.79

*LF
-

*Function
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz
Lorentz

Non-Negative Value
3.78946209
7.60377693
1.89581275
1.89933705
3.79679513
3.79841399
1.92592561
1.92745078
1.93972421
1.93743932
1.89676356
1.89523363
1.89638054
1.89828312
1.89920104

14

PPM

PPM

PPM

179.73

180

PPM

160

Date: 25-Jan-2010

File name: SN43APT

170

36.0

150

34.0

31.83

140

32.0

120

Solvent: CDCCl3

Owner:

130

29.56
29.51
29.42
29.25

30.0

110

100

90

26.0

25.73

SW: 21739

SF: 90.5526 MHz

27.53
27.25
26.97
26.89
26.75

28.0

77.35
77.00
76.65

80

24.0

22.59

70

60
TE: 297

NS: 32

22.0

14.0

PPM
13.96
PPM

36.30

SN43APT

50

13.54
13.52

13.5

30
LAURAT OP43 APT

SI: 32768, TD: 65536

40

20

13.96
13.54
13.52

10

15

-,
,
, ,
. -
, , ,
. -

16


1. -
().
2. -
().
3. ,
.

17