3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.1598 2.0354 -0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 2.2072 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 0.1966 -0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 -1.8296 0.5042 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.4970 -0.7307 1.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7193 -0.2619 -0.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7418 -1.4404 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 0.4704 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 -3.0236 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 -0.4436 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 0.8620 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 -0.6412 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -2.8080 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5676 -1.4683 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 0.5378 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5389 0.7811 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 -1.2351 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4778 1.7023 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 1.0203 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 1.0003 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 -0.0051 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2079 3.2114 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8257 -0.1373 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 -1.0756 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 0.0928 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -2.2956 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9264 -1.1672 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9573 1.3444 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 0.1850 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 -3.8673 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1223 -3.3305 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5214 -1.4431 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 -1.0546 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 -2.8856 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 -3.6091 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9542 0.1696 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 1.5828 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 -2.0213 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 1.4291 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3505 2.1566 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1258 2.5496 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 1.4937 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2224 1.7626 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 0.1916 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5872 2.8816 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 4.1106 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.4550 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8116 -1.2046 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 0.4577 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7527 0.0878 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
4.2 InChl
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
4.3 InChlKey
MKJIEFSOBYUXJB-GDBMZVCRSA-N
4.4 Canonical SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
4.5 lsomeric SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2CC1=O)OC)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
