3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-4.1717 -0.2977 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 0.6581 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 -1.5545 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 -2.1294 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 -3.5733 0.6918 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 1.6106 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 0.1415 0.0992 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3938 -0.1216 0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2355 2.0591 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 2.6233 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9026 1.6627 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 0.5826 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -2.3845 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 0.9314 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 0.1575 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 -3.3696 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 0.4291 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 0.8546 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9401 0.0805 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 0.3496 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 1.4538 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 -0.8311 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 1.3774 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9954 -0.9073 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7826 0.1971 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4871 -0.5071 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 0.1378 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7265 1.3577 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 2.1274 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 3.0479 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 3.5995 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6671 2.3046 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 2.7991 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 1.4260 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 2.6595 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4726 0.9497 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 0.1046 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -2.1085 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 1.2765 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0685 -0.1150 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 -4.1491 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 1.1326 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -0.2533 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3407 2.3820 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 -1.7013 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 2.2372 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4636 -1.8264 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 0.1376 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 16 2 0 0 0 0
5 13 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
4.3 InChlKey
VGPIBGGRCVEHQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)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
