3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.3224 -0.9938 0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -1.3826 1.4843 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -1.6628 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 -0.6353 -0.9276 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8111 1.2439 -0.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7433 0.2274 -0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7306 0.5290 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 0.8397 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 1.8522 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 -0.0448 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 -2.7527 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6682 -2.3913 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 1.1007 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 0.0809 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 3.0483 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 0.3425 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 -0.9725 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 -0.5975 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 1.2800 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8949 -0.6469 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 1.2426 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 0.2931 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1081 -1.1271 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 2.0516 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 -0.0633 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 0.1759 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 1.2236 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5865 -1.6579 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 1.8789 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 0.8813 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 -0.5821 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 -3.5236 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 -2.3454 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 -3.2506 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1184 -1.7185 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 -3.1441 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4167 -2.9111 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 1.4842 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5341 3.6191 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 3.4879 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 -1.4745 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 -2.1502 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 2.0258 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 -1.3857 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 1.9630 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1844 0.2821 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 28 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 13 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(1S,2R,5R)-4,4-dimethyl-8-methylidene-3-azabicyclo[3.3.1]non-6-en-2-yl]methyl]-1H-indole
4.2 InChl
InChI=1S/C20H24N2/c1-13-8-9-15-11-17(13)19(22-20(15,2)3)10-14-12-21-18-7-5-4-6-16(14)18/h4-9,12,15,17,19,21-22H,1,10-11H2,2-3H3/t15-,17-,19+/m0/s1
4.3 InChlKey
OLNBWIWIJSAFFR-VDZJLULYSA-N
4.4 Canonical SMILES
CC1([C@@H]2C[C@H]([C@H](N1)CC3=CNC4=CC=CC=C43)C(=C)C=C2)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
