3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
5.4575 -2.6970 -0.5207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 1.6913 1.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 2.0344 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 2.8715 0.8151 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 3.6175 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3463 0.7653 -0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9027 0.9937 -0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2350 -0.1533 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6740 -0.3332 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4072 1.9030 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5514 -0.7942 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -1.0979 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -0.6981 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 2.4494 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -2.0225 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 -0.1386 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 -2.3033 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 -1.9036 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 3.8331 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 -2.7063 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -2.6138 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -0.7298 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 -1.9674 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 0.2753 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3552 0.3992 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 -0.9638 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 2.9240 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 1.9953 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 1.5294 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7566 2.5521 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -0.8042 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 -0.1034 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 1.9080 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -2.5318 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7363 0.8223 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 -2.9291 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -2.2186 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 4.7184 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5969 -3.6453 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7535 -3.5782 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 -0.2151 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 19 2 0 0 0 0
5 14 2 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 22 2 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3
4.3 InChlKey
YULDTPKHZNKFEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)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
