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
1.0405 1.6025 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 -1.6042 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 -1.9767 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8256 1.9769 1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0245 -0.0065 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0247 0.0083 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 -0.4248 -0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6212 0.4226 -0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4781 0.2325 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4780 -0.2335 0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0995 1.7971 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 -1.7990 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 0.1664 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -0.1667 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 -0.8834 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7229 0.8829 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 1.1547 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 -1.1541 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0901 -0.9451 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0896 0.9452 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9252 1.0931 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 -1.0919 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6910 0.0432 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 -0.0421 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5607 1.0424 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5616 -1.0397 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 -0.4210 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 0.4175 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -0.2168 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 0.2152 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 2.4261 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2460 2.3255 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 -2.4269 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 -2.3290 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 -1.6541 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 1.6530 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 1.9759 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9812 -1.9752 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 1.8934 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 -1.8916 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 -2.5628 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 2.5623 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1269 1.0418 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4692 2.0162 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6314 0.8444 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1280 -1.0385 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4703 -2.0139 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6322 -0.8412 -1.4392 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 41 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 26 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
5-[(3S,3aR,6S,6aR)-6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
4.3 InChlKey
VRHZMFGDDGFRLP-AFHBHXEDSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)O)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 |
| 麦角 |
Ergot |
Claviceps purpurea |
| 肉桂 |
Cassia Bark |
Cortex Cinmomi |
| 铁丝威灵仙 |
root and rhizome of smilax |
Radix Smilacis |
| 威灵仙 |
Chinese Clematis Root |
Radix Clematidis |
7. 相关靶点
8. 相关疾病
