3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
2.3185 -0.5621 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0486 0.2291 0.9468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 0.3689 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 -0.4414 -1.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 -2.2460 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 1.7338 1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -1.4795 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9609 2.9466 -0.7261 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3718 1.6598 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5570 0.7327 0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7154 1.4018 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 2.8709 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 2.0142 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 4.0210 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5165 3.3398 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 0.9921 1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 -0.1898 -0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7795 -0.0562 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 0.7149 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 -1.6373 0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9748 -1.5927 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9182 1.3918 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6388 -0.9630 -2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 -1.8273 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -2.8866 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 -3.0349 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 -3.8130 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -3.6877 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 1.2564 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 0.6996 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 1.1132 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 1.1357 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 3.5055 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 3.1585 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 4.7232 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6458 4.5908 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 3.8594 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 1.4338 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5655 0.2909 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 -2.2200 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5392 1.4777 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 1.7400 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 2.0836 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 -2.0219 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 -0.7896 -3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -0.7886 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -2.8912 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8159 -1.4123 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1540 -1.3503 2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 1.3277 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 -0.3648 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0707 -3.1757 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6698 -4.0399 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9777 -2.8586 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -2.3175 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 -4.7683 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -2.6596 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -4.0928 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -4.2712 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
4 18 1 0 0 0 0
4 51 1 0 0 0 0
5 20 1 0 0 0 0
5 52 1 0 0 0 0
6 19 2 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
4.2 InChl
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1
4.3 InChlKey
HRSGCYGUWHGOPY-UKLMUADPSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)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 |
| 泽漆 |
Euphorbiae Helioscopiae Herba |
- |
7. 相关靶点
8. 相关疾病
