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
1.2912 -1.4838 -1.9539 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9352 0.5389 -0.1339 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -1.0407 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 0.4789 1.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 1.3042 -0.5842 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 2.0589 0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 0.8630 -0.9555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 0.2450 0.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9743 -1.6959 1.0069 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4388 -0.5516 1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 1.3098 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 0.2974 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -2.7317 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5128 -3.8793 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 -0.4530 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 1.1226 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 -0.3786 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 1.1969 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 0.5965 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 0.4465 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0667 1.7559 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 -2.1606 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 -0.2170 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4064 -0.7928 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 1.1549 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 2.3198 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8858 -2.2754 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4254 -3.1328 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 -3.5298 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6661 -4.3710 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 -4.6278 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 1.7286 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -0.9632 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 1.8461 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 -0.0781 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 2.1992 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 21 2 0 0 0 0
7 19 2 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 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
1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
4.2 InChl
InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
4.3 InChlKey
DWRKFAJEBUWTQM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1COC(O1)(CN2C=NC=N2)C3=C(C=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
