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
-1.8131 -2.4164 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 0.4940 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -0.3086 -0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 1.3124 1.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 0.5624 -2.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 0.3707 0.9425 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.3553 -0.1255 0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7254 -1.3581 -0.4775 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7252 -0.3612 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 -1.7221 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 1.0239 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 1.8230 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 2.1136 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 0.9137 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -0.0890 -0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4772 -1.4610 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 1.0431 0.9752 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7429 0.3562 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4984 -1.9617 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2234 -2.5639 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 2.3545 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -0.3818 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 -1.1489 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0148 0.0960 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 -0.4250 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 -2.3252 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 -2.2974 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 2.3717 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 2.1426 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 3.0850 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 1.8817 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 0.1843 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -2.1049 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 -1.3421 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 0.7440 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 -2.0503 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 -2.9470 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -1.2900 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8365 -3.4645 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 -2.8505 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 -2.2624 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 2.2263 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 3.1025 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 2.7780 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 -0.9081 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8123 0.5433 2.3192 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
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-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+/m1/s1
4.3 InChlKey
SFVVQRJOGUKCEG-ZRQNBYAXSA-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 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 长蕊琉璃草 |
Circinate Solenanthus |
Solenanthus circinatus |
| 大麻叶泽兰 |
Hemp-agrimony |
Eupatorium cannabinum |
| 高泽兰 |
Tall Eupatorium |
Eupatorium altissimum |
| 琉璃草 |
Ceylon Houndstongue |
Cynoglossum zeylanicum |
| 三齿蒿 |
Big Sagebrush |
Artemisia tridentata |
7. 相关靶点
8. 相关疾病
