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
0.7778 0.8270 0.1729 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 -2.0048 -0.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 0.0103 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -1.6041 -0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -1.5937 -0.2706 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -0.0750 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0610 0.5671 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2931 -1.0750 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 1.2462 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 -0.4064 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 -0.7540 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 1.5673 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 -0.0776 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5114 0.9096 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 -0.3883 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8713 -0.7969 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -0.7558 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 1.2621 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4958 -0.0751 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4215 1.9428 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 1.2741 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 -2.1112 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 2.0650 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 -1.5422 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 2.5989 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6626 1.9297 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 0.2401 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9558 0.8282 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 0.9952 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 -1.8052 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 1.8123 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3868 -0.5953 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4788 2.9911 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5117 1.8037 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 16 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 10 2 0 0 0 0
5 15 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
4.2 InChl
InChI=1S/C16H13N3OS/c1-11-7-9-13(10-8-11)15-18-19-16(21-15)17-14(20)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19,20)
4.3 InChlKey
SIHYHKOFZPWMHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NN=C(S2)NC(=O)C3=CC=CC=C3
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
