3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.2345 -0.3790 1.3657 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 2.6027 1.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 3.7951 0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 1.8314 -1.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 -0.7163 0.8832 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 1.4696 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4796 -0.8628 0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 1.4801 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 0.3849 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7409 2.3018 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0855 -1.0001 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 -1.6686 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 0.5276 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1478 -1.7514 -1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4255 2.9771 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 -3.0564 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 1.3024 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -3.1405 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 -3.7807 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5298 0.3911 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 0.0149 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 -1.1392 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 0.4622 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -2.0461 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 2.1559 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 1.0818 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 3.1033 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 1.3974 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 -0.9089 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 0.9737 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -1.2696 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 -3.5559 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -3.7249 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9217 -4.8604 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 1.5498 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 0.0153 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7730 0.1696 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 3.0593 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2616 -1.5167 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5159 -2.8905 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -2.4523 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C17H17N3O3S/c1-9-15(24-10(2)19-9)16(21)20-14(17(22)23)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,14,18H,7H2,1-2H3,(H,20,21)(H,22,23)/t14-/m0/s1
4.3 InChlKey
FGSNGDKRDOZNNC-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
