3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-6.1198 0.1148 0.6438 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 0.0477 -1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 -1.9659 0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 -2.2296 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -3.8364 -0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 0.4296 -0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8081 1.7621 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 0.7312 0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9707 2.3504 1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 2.0922 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 -0.7679 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3931 0.7117 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 2.7258 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 1.5796 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8283 0.5619 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -2.9143 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3752 -0.7075 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 1.6956 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 -0.8463 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 1.5570 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 -3.3777 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4778 0.2860 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 0.0441 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 3.4168 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 1.8309 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1398 2.0900 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 2.8979 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 -0.5749 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 -1.0326 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 -0.1376 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 1.6042 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1928 3.7118 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4493 2.3482 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 2.8735 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 1.0641 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 2.5492 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3525 1.0049 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -0.0913 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -2.8955 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 -1.5958 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 2.6912 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -1.8429 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 2.4482 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -3.8956 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 21 2 0 0 0 0
5 16 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
4.2 InChl
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
4.3 InChlKey
XWPZUHJBOLQNMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
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
