3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.8419 -1.7179 0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 1.7157 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0241 1.2569 0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 -1.2552 0.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -0.8353 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9768 0.8378 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6681 0.3450 -0.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6682 -0.3470 -0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4395 -0.4096 0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4393 0.4078 0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3148 -1.7741 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 1.7720 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -0.5204 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9163 0.5197 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 0.4275 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 -0.4276 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 -1.5706 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 1.5703 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1686 0.3256 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1691 -0.3246 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7609 -1.6726 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 1.6733 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6469 -0.7246 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 0.7260 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2773 2.4086 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2792 -2.4067 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 0.2793 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -0.2815 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 0.0585 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -0.0605 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -2.3097 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 -2.3408 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 2.3078 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 2.3386 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 1.2484 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 -1.2488 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -2.3152 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7237 2.3146 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1272 -2.4917 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 2.4927 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4479 -0.1218 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4480 0.1246 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 2.9839 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6943 2.1223 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0049 3.0362 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 -2.9828 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6959 -2.1202 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0074 -3.0338 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 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 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 13 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
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 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1
4.3 InChlKey
HGXBRUKMWQGOIE-NSMLZSOPSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)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 |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
| 羽叶丁香 |
Pinnateleaf Lilac |
Syringa pinnafolia |
7. 相关靶点
8. 相关疾病
