3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.6576 -1.6853 -2.1160 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2248 1.0409 -0.6282 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -5.8372 -0.1018 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3469 0.4086 -0.5457 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 2.3969 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 -0.3367 0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8360 2.3955 1.2165 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 2.8101 -0.6910 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 2.1511 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 1.2908 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 0.6861 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 1.2284 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 2.2125 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 0.1860 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 -1.6420 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 2.1543 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9667 0.1279 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 2.6399 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 -2.3640 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7348 -2.2164 1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 1.1119 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -3.6614 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 -3.5137 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 -4.2362 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 2.6520 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 2.5296 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 2.7507 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 0.8639 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 2.3396 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 3.0295 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -0.5879 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2025 2.9280 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5632 -0.6902 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 2.6822 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -1.6632 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -4.2264 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -3.9487 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 2.7263 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 24 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 11 2 0 0 0 0
6 15 1 0 0 0 0
7 25 2 0 0 0 0
8 18 2 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanimidothioate
4.2 InChl
InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2
4.3 InChlKey
AGKSTYPVMZODRV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CSC(=NC2=C(C=C(C=C2)Cl)Cl)CN3C=NC=N3)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
