3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.9199 -2.1387 -1.8245 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 -1.1327 2.1485 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 2.7649 1.4881 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2087 -0.4582 1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 0.9524 -0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 0.5467 -0.9678 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6413 2.0934 0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2575 -1.9715 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 -3.1870 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -2.2279 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 -0.8507 -0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7064 0.3864 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 -1.3726 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 -0.3636 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -0.2014 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 0.3935 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 1.9268 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 1.2534 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 0.7410 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 1.3360 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 1.5098 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1947 -3.2472 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -4.1523 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 -2.5579 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -1.6857 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 0.2240 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 1.1812 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1069 -1.7483 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 -2.2600 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 -1.1100 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 -0.2081 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 0.2679 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 1.0692 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 0.8890 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 1.9345 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 2.2439 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
3 17 2 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
4.2 InChl
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
4.3 InChlKey
MNHVNIJQQRJYDH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)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
