3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
4.3347 0.8154 1.5019 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 0.1671 -1.7831 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 -3.1492 -0.1650 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2885 -1.6287 -0.2602 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 -1.9765 1.6028 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 -0.9516 -2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 1.5469 -2.2561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 0.0287 -0.9903 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 2.3398 -0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 1.0541 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 0.5245 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 -0.8682 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -1.1442 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 -0.0731 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 1.4127 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -1.8750 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 1.0231 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 -1.3504 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 2.7565 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 -0.4471 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3435 3.1495 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 0.8342 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 -1.5394 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6136 -0.6494 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4936 -2.0808 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 2.0267 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 -2.2123 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 3.4898 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0428 4.1933 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 1.6930 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 -2.5425 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5979 -0.5686 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5301 -1.6343 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5453 0.0956 3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
5 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
18 23 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C15H10ClF3N2O2S/c1-9-2-4-10(5-3-9)24(22,23)21-8-11(15(17,18)19)13-12(16)6-7-20-14(13)21/h2-8H,1H3
4.3 InChlKey
GGLIHKGRNVVJOO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C(C=CN=C32)Cl)C(F)(F)F
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
