3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.9888 -2.8710 1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 1.7985 -0.1560 N 0 0 1 0 0 0 0 0 0 0 0 0
1.5553 -1.1845 -0.1726 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 0.3328 0.0125 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7621 -0.0738 -1.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2636 -0.4167 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 1.4479 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 2.1480 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 0.0390 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1409 2.5845 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 -0.7465 0.0542 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9658 0.9685 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 2.4032 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 0.2900 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 -1.0585 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2897 -2.2619 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 -0.4153 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 0.6855 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 -2.0301 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -0.2766 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6491 0.2496 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 -1.6128 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 0.0191 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -0.4527 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 -0.1076 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 -1.4918 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0067 1.7431 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6380 1.8353 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 3.2296 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 1.8982 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 2.2894 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 3.6531 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 -0.3855 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 2.8051 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 2.9708 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 -2.0548 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -2.7119 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -2.5349 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5169 -0.7423 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8192 1.7235 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 -3.0712 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6086 0.0237 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9376 -2.8522 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7069 0.4556 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 0.5989 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 -2.3435 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 43 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol
4.2 InChl
InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1
4.3 InChlKey
RYMNVEAAYOFGCI-DEYYWGMASA-N
4.4 Canonical SMILES
C=CC(CO)C1CCN2CCC3=C(C2C1)NC4=CC=CC=C34
4.5 lsomeric SMILES
C=C[C@@H](CO)[C@H]1CCN2CCC3=C([C@@H]2C1)NC4=CC=CC=C34
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
