3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
7.0491 1.0158 1.0583 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 -2.8634 0.2805 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -3.4987 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 0.5370 -1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2723 -0.3038 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -1.9829 -1.0807 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1439 -1.6033 -0.6422 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7287 1.5434 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 1.0138 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 0.6551 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -1.1275 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 2.9243 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 1.8969 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8190 -0.7032 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 3.7844 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9808 3.2697 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 -3.2332 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 0.0165 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 -2.9391 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 -0.3157 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 0.9957 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 -0.6658 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 1.3069 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7207 -0.3546 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 0.6318 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3483 1.0172 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 3.3375 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 1.5185 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7238 -1.3893 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 4.8507 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 3.9335 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1976 -4.2956 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 -2.6560 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 1.5267 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8770 -1.4165 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4487 -1.5408 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -2.3305 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 2.0770 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1194 -0.8837 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 36 1 0 0 0 0
7 20 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N'-(2-quinolin-2-ylsulfanylacetyl)benzohydrazide
4.2 InChl
InChI=1S/C18H14ClN3O2S/c19-14-8-5-13(6-9-14)18(24)22-21-16(23)11-25-17-10-7-12-3-1-2-4-15(12)20-17/h1-10H,11H2,(H,21,23)(H,22,24)
4.3 InChlKey
BWTKIGGLLXUFSV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=N2)SCC(=O)NNC(=O)C3=CC=C(C=C3)Cl
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
