3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-3.0485 -0.2506 -1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9934 -1.6948 0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -1.5724 -0.6517 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0862 -1.0674 1.8149 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -1.1629 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3946 -0.0834 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 0.1496 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 -1.6524 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7430 -0.7950 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -2.8035 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 -2.3608 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 2.1209 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 2.3341 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 0.5207 2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 1.0797 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 0.7420 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 -0.8575 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 3.7357 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4926 -0.0202 2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 -1.4294 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 1.0297 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 0.0742 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4190 3.9635 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4025 -3.5219 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 -3.3391 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -2.3383 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 -3.2314 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 -1.8739 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 2.8864 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 2.2297 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 1.5920 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 2.1871 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 1.3643 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6389 1.8308 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 0.6468 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 0.6143 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 4.4881 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 3.8810 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 -1.6011 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 0.3999 3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 1.7449 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 0.0522 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 3.8428 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 3.2572 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 4.9768 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 8 2 0 0 0 0
4 19 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
9 17 2 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 2 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 40 1 0 0 0 0
21 22 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
pentyl 3-(9H-pyrido[3,4-b]indol-1-yl)propanoate
4.2 InChl
InChI=1S/C19H22N2O2/c1-2-3-6-13-23-18(22)10-9-17-19-15(11-12-20-17)14-7-4-5-8-16(14)21-19/h4-5,7-8,11-12,21H,2-3,6,9-10,13H2,1H3
4.3 InChlKey
OXYXZGCPXAISTO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCOC(=O)CCC1=NC=CC2=C1NC3=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
