3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-2.1085 1.3465 -2.1382 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 1.7026 1.6939 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 0.7578 1.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 -1.1973 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3341 -0.9670 1.2870 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0175 -2.0674 0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 1.7105 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 3.1279 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 2.3446 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3405 0.6852 -0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0279 1.0573 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 -0.7536 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 0.1345 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 0.3627 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3997 -0.9471 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0311 -1.8448 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -0.5115 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -1.8211 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 -1.5168 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 -1.6032 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 3.9120 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 3.4001 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 2.1594 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 2.6051 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 2.0839 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 1.0839 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 -1.4761 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 -0.9237 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 0.3034 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 -1.1275 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -2.1275 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6845 -0.3559 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -2.6706 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1096 -1.5149 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0906 -2.2837 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 19 2 0 0 0 0
6 16 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
4.2 InChl
InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
4.3 InChlKey
HHUQPWODPBDTLI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)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
