3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
0.0888 1.7015 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 0.8540 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 -1.9969 -2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7120 2.3865 -0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4987 1.4987 2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 3.0188 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -0.4495 -0.8741 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5852 -0.6596 -0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7721 0.3060 0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4686 0.6396 -0.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4002 -0.5904 1.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5592 -1.7560 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 -1.9179 -0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8199 0.4005 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 0.3885 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 -0.5883 -0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9768 -2.0640 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 1.0129 -0.4712 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9695 -2.6917 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 -1.9620 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 -0.4461 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 0.8502 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8324 1.8878 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 0.0860 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -0.0038 2.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 0.0952 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 -0.8488 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 1.0696 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 -1.4877 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.3225 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 -2.8229 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 0.0376 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3990 1.3336 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5096 0.5276 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -0.0878 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5928 -0.6767 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 -2.1774 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6331 -2.6551 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 0.5730 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -3.5677 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 -3.0918 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -2.4074 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 -2.6299 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5021 -0.5243 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2951 -1.1764 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 1.0364 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -0.0242 2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 -0.5772 3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8702 -2.8402 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 2.7231 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -0.4606 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 0.6510 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 22 2 0 0 0 0
6 23 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
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
12 19 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 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 24 1 0 0 0 0
24 26 2 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 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
(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
4.2 InChl
InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1
4.3 InChlKey
BTRYMTRPHJVMRG-KTSQQWMFSA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O
4.5 lsomeric SMILES
-
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 |
| 白扁豆 |
White Hyacinth Bean |
Semen Lablab Album |
| 白果 |
Ginkgo seed |
Semen Ginkgo |
| 闽皖八角 |
Minwan Anisetree |
Illicium minwanense |
| 四国香茶菜 |
Shiko Rabdosia |
Rabdosia shikokiana |
7. 相关靶点
8. 相关疾病
