3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.3403 -2.9347 -1.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 0.8511 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 1.9082 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 -1.8531 1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 4.1781 1.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 0.5801 -1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0342 -1.7656 -1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4092 -2.1878 -1.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6279 -0.6880 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 -2.9467 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5793 0.7304 -1.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8364 -2.1524 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8394 1.2148 -0.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5867 -2.0983 1.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3176 0.7799 0.4541 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3215 -0.8162 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8844 2.7017 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 0.3975 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9455 3.0638 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8192 -0.9792 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9190 3.6256 -1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 0.4924 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -0.0246 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 0.4891 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -0.9479 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2326 -1.6181 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -1.6296 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 -0.9945 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 -0.6557 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 -3.3741 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 -3.7990 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 1.3988 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -3.0748 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 -1.3825 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -2.3595 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 0.9016 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2606 -2.7236 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 -0.0056 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4547 1.2169 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 -1.3591 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 -1.7329 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -1.2989 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 -0.0503 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 3.3349 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 4.6857 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 0.3319 2.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 0.0091 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 1.5706 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6574 -1.2589 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2805 -1.3213 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9138 -1.3919 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1724 -2.7038 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 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
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 39 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1
4.3 InChlKey
DZTWAOVNNLDWNH-GLKVUGPASA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)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 |
| 棣棠花 |
Japanese Kerria Flower |
Kerria japonica |
| 堆心菊 |
Sneezeweed |
Helenium autumnale |
| 孔雀草 |
French Marigold |
Tagetes patula |
| 万寿菊 |
Aztec Marigold |
Tagetes erecta |
7. 相关靶点
8. 相关疾病
