3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-2.1529 3.4200 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 1.5141 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 -0.4746 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -0.0035 0.8943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 -1.2179 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 -0.8217 -0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2615 -0.5033 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 0.6062 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 1.4091 0.9866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0145 -2.2920 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6117 1.6064 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 -2.6289 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 0.5516 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9687 -0.6020 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 2.0897 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 -2.3357 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 -4.1028 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 1.3706 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -0.9743 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 1.0082 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 -0.1464 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 4.1947 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -1.6675 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 -0.6088 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 1.8792 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 -2.9254 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6147 -2.5653 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 1.4631 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2602 2.6187 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -0.0512 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 -2.0561 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -2.0703 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 -1.2637 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 -2.6809 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5938 -2.8413 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 -4.3240 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -4.3558 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 -4.7605 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 2.2745 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 -1.8818 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8758 1.6410 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 5.2339 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4969 4.1481 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 3.8385 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8868 -1.7750 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 -1.5980 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4723 -2.5542 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3S)-7-methoxy-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C18H24N2O3/c1-10(2)7-15-17-13(9-16(19-15)18(21)23-4)12-6-5-11(22-3)8-14(12)20-17/h5-6,8,10,15-16,19-20H,7,9H2,1-4H3/t15?,16-/m0/s1
4.3 InChlKey
GFAFAJSUIGSPDS-LYKKTTPLSA-N
4.4 Canonical SMILES
CC(C)CC1C2=C(CC(N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC
4.5 lsomeric SMILES
CC(C)CC1C2=C(C[C@H](N1)C(=O)OC)C3=C(N2)C=C(C=C3)OC
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
