3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
6.3066 0.2685 -0.2822 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 0.4055 1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 -1.7551 -0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0273 -2.2249 -0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 -3.6980 0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 2.1124 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 0.6638 0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5054 2.4352 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 0.7094 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1535 1.8457 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6395 -0.4455 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 3.1195 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9145 2.2328 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 -0.0973 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 -0.0079 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 -2.6248 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -0.7281 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 0.7960 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8893 -3.4094 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8337 -0.6423 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 0.8819 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6054 0.1626 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 3.5091 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 1.9564 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4426 2.5989 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 1.5111 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4848 -0.2962 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 -0.5138 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 3.0704 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3766 4.1476 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 2.9352 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1677 3.2712 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 1.6361 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 1.9048 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 0.4418 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 -0.8658 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4281 -2.4422 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 -1.3579 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 1.3615 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -4.0826 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 -1.2080 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 1.5133 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 35 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 19 2 0 0 0 0
5 16 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 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 25 1 0 0 0 0
10 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 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
4.2 InChl
InChI=1S/C17H20ClN3O/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/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
4.3 InChlKey
PPDBOQMNKNNODG-NTEUORMPSA-N
4.4 Canonical SMILES
CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C
4.5 lsomeric SMILES
CC1(CC/C(=C\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C
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
