3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-5.3762 0.9986 -0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 1.1458 -0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 -1.6319 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 -0.7675 0.3817 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8382 0.5201 -0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5687 1.3445 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 1.3660 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -1.5823 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 -1.5421 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 0.5505 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 -0.8502 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 -0.7907 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 0.5518 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 1.2112 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8704 -1.5734 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 0.4835 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -0.9083 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 1.4744 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 0.3165 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6258 1.7654 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 2.1844 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1614 2.2145 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 1.7619 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 -1.9527 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 -2.4515 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9679 -2.4845 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1613 -1.7991 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2328 -0.6308 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 -1.3598 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 2.2984 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -2.6609 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -1.0158 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 1.9645 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 0.5721 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2927 2.1657 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11aR)-8-hydroxy-9-methoxy-1,3,4,6,11,11a-hexahydrobenzo[b]quinolizin-2-one
4.2 InChl
InChI=1S/C14H17NO3/c1-18-14-6-9-4-11-7-12(16)2-3-15(11)8-10(9)5-13(14)17/h5-6,11,17H,2-4,7-8H2,1H3/t11-/m1/s1
4.3 InChlKey
OKUPCJIUKDLYEZ-LLVKDONJSA-N
4.4 Canonical SMILES
COC1=C(C=C2CN3CCC(=O)C[C@H]3CC2=C1)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
