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
-3.0056 -1.2916 -1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 0.4169 -0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 -0.3990 -0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 1.3542 1.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9775 0.3907 -2.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 0.3914 1.1009 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.2909 -0.1652 0.4245 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7455 -1.4592 -0.2609 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6508 -0.4397 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 -1.8069 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 0.9382 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6264 1.7950 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 2.0336 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 0.7882 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 -0.1392 -0.0223 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5494 -1.4748 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2172 1.0466 0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7887 0.2486 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 -1.9166 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 -2.6331 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 2.3219 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 -0.4116 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -2.2576 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1471 -0.0831 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3942 -0.4756 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -2.3117 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7059 -2.4364 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 2.4564 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 2.0135 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 2.9786 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2647 1.7316 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 0.0167 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6470 -0.5703 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6081 -1.3292 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 0.7869 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -2.0270 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 -2.8801 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6580 -1.1989 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9172 -3.5097 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1969 -2.9395 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -2.3769 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 2.1630 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 3.1111 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 2.7091 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8097 -1.0356 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8993 0.6169 2.3044 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-[(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-OPQSFPLASA-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 |
| 土荆皮 |
Pseudolaricis Cortex |
- |
| 紫草 |
Arnebia Root Gromwell Root |
Radix Arnebiae seu Lithospermi |
7. 相关靶点
8. 相关疾病
