3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
5.5951 -1.0518 -0.2102 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 0.5809 1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 -0.6885 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 1.5479 -0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 2.1654 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 3.4717 -0.8242 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 -1.3282 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 0.0772 -0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9920 0.1580 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1167 -1.8306 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -2.3930 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 -1.1975 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 2.2973 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1296 -0.7730 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 3.3447 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -1.2219 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -0.4094 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 -1.3083 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 -0.4957 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 -0.9451 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 0.7728 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 -0.1503 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5487 -1.0957 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0879 -2.0273 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6763 -2.7657 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 -3.3060 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -2.0498 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 -2.6946 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 -0.9142 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1960 -2.1442 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1682 -0.4399 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0489 0.1213 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 1.9761 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1187 4.1362 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -1.5201 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 -0.0588 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -1.6629 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9962 -0.2091 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 15 2 0 0 0 0
6 13 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 21 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
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
4.2 InChl
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
4.3 InChlKey
BAZVSMNPJJMILC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)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
