3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.1970 -4.9499 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 1.5235 1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 1.2123 -0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 0.1160 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 1.1496 0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8783 1.0710 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2525 1.4927 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 0.0857 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 1.5962 -0.4088 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3307 1.0503 0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8081 3.1323 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 1.6296 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 -0.4854 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 -1.1236 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 -1.1523 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3893 -2.5180 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 -2.5467 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9906 1.8280 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -3.2296 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 0.1181 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 0.9997 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4437 2.0949 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9624 1.6525 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 -0.6970 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6456 -0.2136 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 1.2695 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7222 3.5626 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 3.5691 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 3.4807 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 2.7226 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7245 1.3798 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 2.4813 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 -0.5872 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 -0.6564 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 -3.0369 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 -3.0884 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 2.7330 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 -0.6567 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 20 2 0 0 0 0
5 18 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
4.3 InChlKey
UFNOUKDBUJZYDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
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
