3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
0.4774 4.3308 0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 -1.8033 -1.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 -1.8540 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 1.7581 1.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 -1.6493 1.1482 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 4.1602 -1.2708 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 0.2793 1.5079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0103 -0.3620 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 0.2511 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 2.1672 0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7712 1.6793 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 -0.7064 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -0.2918 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 -1.8892 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 3.6625 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 -0.6870 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 -0.7808 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 -0.3214 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 -3.0542 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 -1.2876 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8731 -1.8459 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -3.0101 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8696 -0.8403 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 -1.3166 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 -2.1605 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 5.5719 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 0.0969 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 1.7769 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 2.2803 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 1.8049 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 2.1635 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -2.3280 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 0.2133 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7746 -0.7644 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 0.0621 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -3.9612 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -1.8359 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 -3.8988 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7372 -0.8643 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 3.5181 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -3.2366 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0660 -1.6191 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 5.7211 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 5.8858 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 6.1544 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 23 2 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R)-1-(1,3-benzodioxol-5-yl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
4.2 InChl
InChI=1S/C20H19N3O3/c1-21-20(24)15-9-13-12-4-2-3-5-14(12)22-19(13)18(23-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,22-23H,9-10H2,1H3,(H,21,24)/t15-,18+/m1/s1
4.3 InChlKey
QWRJNDUNSMFZTP-QAPCUYQASA-N
4.4 Canonical SMILES
CNC(=O)C1CC2=C(C(N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
4.5 lsomeric SMILES
CNC(=O)[C@H]1CC2=C([C@@H](N1)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
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
