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
-2.2705 -3.0489 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9761 0.8808 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 2.8794 -0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -1.4325 0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -0.5150 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -0.8130 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 0.5612 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 0.7560 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 -0.5055 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7948 -1.3483 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -2.8106 0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3925 1.4220 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 1.8928 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 0.8182 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1149 -0.6888 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -3.4476 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 1.7252 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9197 0.4525 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 1.6419 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2251 1.5800 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -2.4323 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -3.3166 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2650 2.4978 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 2.8920 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5543 -1.6797 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 -3.3102 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0690 -3.0104 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -4.5203 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.5988 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0013 0.3440 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 -4.0116 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 2.1555 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 2.2352 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0300 0.8411 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 31 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
4.2 InChl
InChI=1S/C15H14N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-8,16,18H,1-2H3/t8-/m0/s1
4.3 InChlKey
NEDDJLBVOBPXID-QMMMGPOBSA-N
4.4 Canonical SMILES
C[C@@H](C1=C2C(=CC(=N1)C(=O)OC)C3=CC=CC=C3N2)O
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
