3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-5.4776 -1.4395 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 0.0403 -1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 2.7568 1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 -0.0005 -2.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0893 -1.6385 0.6310 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.9346 1.5030 0.3857 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 -0.1907 0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5454 -1.3743 0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3982 0.1557 0.6111 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9908 0.6108 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -2.1133 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 0.2243 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0273 -2.4528 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 -0.6383 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 -2.1121 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8794 -1.8854 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4254 0.9210 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 0.1442 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2735 1.4833 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 -3.3835 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0193 -0.1499 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 0.2734 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9095 2.1106 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 2.5422 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9058 0.9002 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 2.2247 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 -2.0954 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7740 -0.5800 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 4.1637 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -0.0222 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 -1.6497 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 0.3823 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 0.5058 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 1.6804 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 -3.1835 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 -1.9984 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1312 -2.2967 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 -3.5206 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -2.5610 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -2.5455 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7319 -1.4117 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 -1.6440 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 2.3414 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 -3.9416 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 -3.6907 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -3.6903 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 2.6448 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 3.5742 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 0.6859 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 3.0249 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6680 -3.1441 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3729 -2.0529 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0883 -1.6411 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8500 -0.7039 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 0.0554 -3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 -1.5663 -2.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2233 4.6297 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 4.5092 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 4.4807 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 27 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[(2S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14?,16-,19-/m0/s1
4.3 InChlKey
LELBFTMXCIIKKX-STILVGNPSA-N
4.4 Canonical SMILES
CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 美丽帽柱木 |
Beautiful Mitragyna |
Mitragyna speciosa |
7. 相关靶点
8. 相关疾病
