3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.9715 -1.7157 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 0.3740 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 0.2758 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 0.9797 2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 -0.1381 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 0.6684 0.9470 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.2967 -0.0261 0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7142 -1.4733 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6502 -0.2657 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 -1.6346 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 0.8038 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 1.8833 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 1.8719 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 0.4618 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 0.0067 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0264 -1.4244 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 1.1304 1.0570 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7783 0.0638 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4144 -2.5074 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 -1.8766 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 2.5422 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5804 -0.0166 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9613 -2.1933 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 -0.2011 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4011 -0.0898 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7785 -1.8417 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -2.4254 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 2.7670 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 1.9291 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 2.6428 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 1.2348 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6425 -0.4918 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 -1.9455 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -1.3984 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 1.0370 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 -2.6070 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 -3.4817 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3845 -2.3022 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 -2.8413 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -2.0013 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -1.1654 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 3.2823 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 2.7338 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 2.7255 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 -0.3041 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5280 1.6603 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 17 1 0 0 0 0
4 46 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 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
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1
4.3 InChlKey
SFVVQRJOGUKCEG-ZGFBFQLVSA-N
4.4 Canonical SMILES
CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O
4.5 lsomeric SMILES
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O
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 |
| 俄国西门菲草 |
Russian Comfrey |
Symphytum x uplandicum |
| 泽兰 |
Compositeleaf Eupatorium |
Eupatorium compositifolium |
| 琉璃苣 |
Common Borage |
Borago officinalis |
| 牛舌草 |
Toothedfruit Dock |
Rumex dentatus |
| 天洁菜 |
Steudner Heliotrope |
Heliotropium steudneri |
| 天南星 |
Jackinthepulpit Tuber |
Rhizoma Arisaematis |
| 泽兰 |
Hirsute Shiny Bugleweed Herb |
Herba Lycopi |
| 泽兰根 |
Shiny Bugleweed Root |
Lycopus lucidus |
7. 相关靶点
8. 相关疾病
