3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-2.0556 -0.2159 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8572 1.4873 -1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 1.9701 -0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5662 -0.7037 -1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 -2.5260 0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 1.9993 -1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 -1.7957 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 -2.0080 2.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6322 -0.9011 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 0.5483 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0322 -1.2543 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 0.7331 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7632 -0.3446 -0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2148 -1.9760 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 -0.9963 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 -1.5863 -0.0471 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8135 0.7872 -0.8848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7377 1.0047 0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9231 -1.2200 0.9869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3541 0.9091 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 -1.1034 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 -0.0417 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 2.2246 0.6151 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5343 1.8700 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 1.8680 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -2.4225 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 3.6937 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 -0.6108 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -2.2919 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4554 -0.0130 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 -2.0612 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 0.5788 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -2.9843 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 -1.9301 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 -1.8698 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9091 -0.2979 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 -2.0040 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6190 -0.7806 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -0.8347 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 1.4053 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 0.3605 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8011 0.1047 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 1.6418 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7709 2.4380 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 2.3396 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 1.9830 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 1.6966 2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 2.8184 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -2.8156 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 -3.2271 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 -1.3265 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4857 -2.8368 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 2.2015 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 3.9385 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 3.9360 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7110 4.3461 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 -1.2580 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 45 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 51 1 0 0 0 0
5 16 1 0 0 0 0
5 52 1 0 0 0 0
6 17 1 0 0 0 0
6 53 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 22 2 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 40 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1
4.3 InChlKey
SWYRVCGNMNAFEK-MHXFFUGFSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
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 |
| 霸王鞭 |
Royle Euphorbia Latex |
Euphorbia royleana |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
| 大枣 |
Jujube Chinese date |
Fructus Zizyphi Jujubae |
| 海金沙 |
spore of Japanese climbing Fern |
Spora Lygodii |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
| 琉球蛇根草 |
Liukiu Ophiorrhiza |
Ophiorrhiza liukiuensis |
| 漏芦 |
Uniflower Swisscentaury Root |
Radix Rhapontici |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
7. 相关靶点
8. 相关疾病
