3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.0195 -1.8250 -0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 0.1576 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0774 -0.6870 1.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5902 -0.5202 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 0.4177 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 0.2796 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 1.2157 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -2.0103 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8169 0.5435 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -0.0321 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -0.7431 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 1.1080 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 -0.2986 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 1.5451 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5821 0.8491 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 1.1288 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0918 -0.9050 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -1.5305 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 -0.6264 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4113 0.9857 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -0.5145 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7279 -0.2621 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8371 1.2353 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 2.2253 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 1.3298 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 -2.3522 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 -2.8122 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 1.1751 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -0.4049 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 -2.5862 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 1.6548 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -0.8251 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 2.4376 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 1.2107 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 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
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 14 1 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 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-cyclohexyl-2,3-dihydro-1H-indole
4.2 InChl
InChI=1S/C14H19N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h4-5,8-9,11,13,15H,1-3,6-7,10H2
4.3 InChlKey
VKAYTEMEMSYWNA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)C2CNC3=CC=CC=C23
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
