3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-6.7042 2.9451 -1.3729 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8974 2.0436 0.2725 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -0.0640 1.3962 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 -3.0105 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -1.7164 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 -1.2171 0.8281 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 -0.2662 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -1.8149 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 -1.2836 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1755 -0.2283 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 0.7122 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2857 -0.1879 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -2.0933 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 -0.8010 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 1.6928 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0684 0.7927 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -0.0651 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -0.7585 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 1.7330 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8643 -0.0557 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 0.5777 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0875 0.5965 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 1.2298 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 1.2391 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3579 -1.1953 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -2.2679 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 0.6935 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -0.9163 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1486 2.4195 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 0.8113 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 0.5509 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 -0.5469 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 0.5672 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7965 0.5966 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6896 1.7205 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
15 19 2 0 0 0 0
15 29 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-N-[2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-5-yl]benzamide
4.2 InChl
InChI=1S/C16H11Cl2N3O2S/c17-12-5-1-10(2-6-12)9-21-16(23)20-15(24-21)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22,23)
4.3 InChlKey
WEDWLYRQKUTOAX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CN2C(=O)N=C(S2)NC(=O)C3=CC=C(C=C3)Cl)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
