3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.1645 1.3941 1.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7239 3.0000 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -2.5679 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 -0.0326 2.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 0.6652 1.4198 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 -0.7195 -0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -0.2774 -0.7865 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1977 1.2096 -1.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4521 1.6048 -0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5452 -0.8242 0.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6531 -0.4187 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 1.4967 -2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7130 0.8620 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 -1.3753 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 0.2018 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 -0.4530 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 0.2529 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 -1.2258 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 -1.0782 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 0.0921 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 3.4208 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 -1.3718 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 -0.6985 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -1.0935 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7689 0.1462 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 -2.2098 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -0.8764 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6060 1.8741 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 -1.6750 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 2.5538 -2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6072 1.2603 -3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1249 0.9030 -2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 1.4259 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 0.8971 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 -1.7469 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6958 -0.5094 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0880 -2.0835 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 4.5161 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 3.1059 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 3.1369 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -1.9933 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5523 -0.1368 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1925 -0.4167 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4318 0.9884 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 -2.1548 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 -3.1903 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 24 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S,8R,9R)-8-(1,3-benzodioxol-5-yl)-5-methoxy-9-methyl-3-prop-2-enyl-6-oxabicyclo[3.2.2]non-3-ene-2,7-dione
4.2 InChl
InChI=1S/C20H20O6/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(22)26-20)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17H,1,5,10H2,2-3H3/t11-,16+,17-,20-/m1/s1
4.3 InChlKey
CCGXHZFEGSPDIC-GLRCHQFTSA-N
4.4 Canonical SMILES
CC1C(C2C(=O)C(=CC1(OC2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H]2C(=O)C(=C[C@]1(OC2=O)OC)CC=C)C3=CC4=C(C=C3)OCO4
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 |
| 辛夷 |
Magnoliae Flos |
- |
7. 相关靶点
8. 相关疾病
