3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-1.5801 1.6433 1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2780 1.1521 -0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 1.6932 -0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 0.5751 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 -0.8765 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8895 0.7251 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 -1.8543 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9793 -0.2623 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7643 -1.6983 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4463 1.1746 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9722 0.8877 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8650 -0.4996 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 1.4726 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -1.3017 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 0.6705 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 -0.7167 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 -2.7848 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 1.1653 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -1.0009 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -1.1728 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 0.5475 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 1.7487 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 -1.6910 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3411 -2.8815 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9664 -0.1774 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -0.0160 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5867 -1.9972 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 -2.3722 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 0.8481 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 2.7017 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -0.9841 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2998 2.5524 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2853 1.1260 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 -1.3304 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 -3.2034 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 -3.0684 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 -3.2423 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
2 29 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(3-methylphenyl)cyclohexanecarbohydrazide
4.2 InChl
InChI=1S/C14H20N2O/c1-11-6-5-9-13(10-11)15-16-14(17)12-7-3-2-4-8-12/h5-6,9-10,12,15H,2-4,7-8H2,1H3,(H,16,17)
4.3 InChlKey
WZOZMTGTGYNVRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)NNC(=O)C2CCCCC2
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
