丹磺酰-L-異亮氨酸(1100-21-6)核磁圖(1HNMR)
分子式:C18H24N2O4S
分子量: 364.46
InChI:InChI=1S/C18H24N2O4S/c1-5-12(2)17(18(21)22)19-25(23,24)16-11-7-8-13-14(16)9-6-10-15(13)20(3)4/h6-12,17,19H,5H2,1-4H3,(H,21,22)/t12-,17-/m0/s1
InChIKey: NJTOKQLVHXSRPR-SJCJKPOMSA-N
Smiles:C(O)(=O)[C@H]([C@@H](C)CC)NS(C1=C2C(C(N(C)C)=CC=C2)=CC=C1)(=O)=O
-
Mass
MS-NW-2351
N-(5-dimethylamino-1-naphthylsulfonyl)-L-isoleucine
C18H24N2O4S (Mass of molecular ion: 364)
Source Temperature: 230 °C
Sample Temperature: 140 °C
Direct, 75 eV
15.0 1.0
17.0 2.1
18.0 10.0
27.0 2.9
28.0 5.9
29.0 6.5
30.0 1.2
39.0 2.3
41.0 6.5
42.0 8.8
43.0 1.6
44.0 2.8
51.0 1.1
55.0 2.3
56.0 1.7
57.0 4.8
63.0 1.4
70.0 1.2
74.0 1.1
75.0 1.4
76.0 1.1
77.0 2.1
84.0 1.7
84.5 1.2
85.0 1.7
101.0 1.2
113.0 1.0
114.0 1.3
115.0 3.9
126.0 3.7
127.0 8.6
128.0 6.5
129.0 3.7
130.0 1.4
131.0 3.3
140.0 1.5
141.0 1.5
142.0 1.1
143.0 1.3
144.0 1.1
153.0 1.8
154.0 11.2
155.0 9.1
156.0 2.7
157.0 1.7
167.0 2.0
168.0 16.4
169.0 9.6
170.0 66.9
171.0 100.0
172.0 13.0
174.0 1.9
185.0 1.3
186.0 4.9
202.0 1.5
203.0 4.5
218.0 1.0
234.0 2.7
235.0 3.8
249.0 1.0
250.0 7.6
251.0 1.2
261.0 3.3
318.0 3.8
319.0 1.0
364.0 15.9
365.0 3.5
366.0 1.2
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C18 H24 N2 O4 S
|
0.047 g : 0.5 ml CDCl3
|
| N-(5-dimethylamino-1-naphthylsulfonyl)-L-isoleucine
|
 |
Assign. Shift(ppm)
A 10.02
B 8.45
C 8.39
D 8.23
E 7.55
F 7.47
G 7.206
J 5.59
K 3.75
L 2.847
M 1.66
N 1.58 to 0.80
P 0.70
Q 0.69
400MHZ : HSP-40-533
|
Hz ppm Int.
897.19 10.018 37
762.75 8.517 49
754.25 8.422 113
745.63 8.326 69
741.81 8.283 57
740.56 8.269 60
734.44 8.201 71
733.63 8.192 62
684.81 7.647 41
684.69 7.646 41
676.31 7.552 107
668.75 7.468 103
660.31 7.373 41
648.06 7.237 78
641.06 7.158 50
505.13 5.641 35
495.56 5.534 36
337.75 3.772 31
255.06 2.848 1000
68.50 0.765 109
65.50 0.732 210
61.75 0.690 161
58.81 0.657 184
55.50 0.620 54
54.81 0.612 55
54.63 0.610 55
53.06 0.593 34
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| 1H NMR |
399.65 MHz |
| C18 H24 N2 O4 S
|
0.047 g : 0.5 ml CDCl3
|
| N-(5-dimethylamino-1-naphthylsulfonyl)-L-isoleucine
|
|
Assign. Shift(ppm)
A 9.6
B 8.473
C 8.361
D 8.236
E 7.563
F 7.474
G 7.207
J 5.52
K 3.749
L 2.855
M 1.678
N *1 1.289
P *1 1.028
Q 0.706
R 0.70
ASSIGNED BY COSY.
J(J,K)=9.5HZ.
J(K,M)=5.1HZ.
90MHZ : HSP-00-964
|
Hz ppm Int.
3390.66 8.485 56
3382.11 8.463 59
3346.10 8.373 63
3337.55 8.352 68
3296.20 8.248 65
3294.98 8.245 69
3288.88 8.230 73
3287.66 8.227 70
3030.85 7.584 52
3023.38 7.566 66
3022.31 7.563 62
3014.68 7.544 58
2994.84 7.494 60
2987.52 7.476 64
2986.30 7.473 66
2978.97 7.454 57
2883.15 7.215 71
2876.13 7.197 63
2875.52 7.196 62
2211.00 5.533 36
2201.54 5.509 37
1505.89 3.769 36
1500.70 3.756 38
1496.28 3.744 37
1491.24 3.732 35
1141.05 2.856 1000
289.46 0.725 124
282.14 0.706 421
275.42 0.690 253