3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
3.9390 2.0230 -0.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 0.7112 1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -1.7275 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 -1.0424 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 0.2906 -0.4848 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0845 -1.1189 0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1401 -1.8267 -0.4260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9970 1.1040 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 0.3722 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5998 0.6017 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 -0.6274 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -3.2418 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 1.8067 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 1.0254 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 -0.6682 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 1.7716 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3277 0.5464 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1390 0.2246 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0288 -1.0406 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 -1.8918 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 2.1157 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 1.2240 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3795 0.4186 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -2.6235 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 -1.4796 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 -3.7202 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 -3.2414 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4408 -3.8683 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 2.7500 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1708 -1.6091 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2089 2.7014 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4035 0.5463 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7208 2.4658 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,4aR,9aR)-1-methyl-2,3,4,4a,9,9a-hexahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
4.2 InChl
InChI=1S/C13H16N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,9,11-12,14-15H,6H2,1H3,(H,16,17)/t7-,9+,11-,12-/m0/s1
4.3 InChlKey
CNOJBKFHSAESSQ-HSDOENETSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@H](C[C@H](N1)C(=O)O)C3=CC=CC=C3N2
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
