3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
-2.6602 0.2754 -0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.5463 0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1078 0.8290 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 1.5828 1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.3794 -0.0028 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.0445 2.7012 0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9004 -2.0169 -0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8029 -1.0609 0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6963 -0.5936 0.4802 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7545 -2.9288 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 -0.0844 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 -2.5874 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6243 -3.3232 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 -0.5402 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 -2.8571 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -1.4142 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 -1.9774 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 0.7869 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 -0.9384 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3642 -2.2103 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -2.5626 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8705 1.2491 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0533 1.3379 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.3893 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 2.1699 -0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4000 3.2725 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 2.6667 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6073 4.2892 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 3.4969 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0394 -0.1185 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -1.9891 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 -1.1664 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -0.6211 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -3.9148 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7897 -3.0727 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 0.9043 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 0.0867 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 -3.6730 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 -2.4453 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -4.3249 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 -3.4115 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -2.9749 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -3.4950 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5277 -0.9077 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 1.4765 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 -1.6600 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3034 -1.9220 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -1.6086 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 -3.2642 -2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8389 -2.3720 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6144 -2.1114 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 -3.6455 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6313 1.4988 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 3.8230 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5471 1.9313 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7446 3.2529 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 2.2132 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 1.9051 -2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 3.4435 -2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7582 3.8230 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 5.0809 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 4.7679 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 3.5367 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 4.4811 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6367 3.2487 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9933 0.4042 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 -0.4778 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2173 -0.9374 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 30 1 0 0 0 0
4 23 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
6 56 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate
4.2 InChl
InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
4.3 InChlKey
GEJDGVNQKABXKG-CFKGEZKQSA-N
4.4 Canonical SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C(C(C)C)N)OC)OC
4.5 lsomeric SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)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
