3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
1.0360 1.4322 1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -1.7595 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 2.2423 -1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5376 -1.9306 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8505 -2.1113 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8265 1.6862 1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 0.0541 -0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0520 -0.0329 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5994 -0.4051 -0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6485 0.4225 -0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4776 0.0960 0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4752 -0.3913 0.7003 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1258 1.7363 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 -1.8207 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 0.0853 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 -0.2963 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -1.0175 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7229 0.6596 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 1.1783 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -1.1642 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 1.1682 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9505 -1.0763 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 -1.0277 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 0.7476 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6727 0.0651 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 -0.1202 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 2.2237 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6080 -1.5078 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4696 -2.0975 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9634 2.9617 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 -0.2571 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 0.5527 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 -0.4915 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2684 -0.0863 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 2.3913 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 2.2784 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 -2.2190 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 -2.5095 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -1.8731 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 1.3393 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 2.0419 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9988 -1.9089 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3744 -0.8037 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3096 -0.7362 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 3.1412 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 2.1918 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0121 1.3663 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 -0.5654 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1378 -2.2756 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6020 -1.3944 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -2.0869 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1307 -1.2314 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0670 -3.0076 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 3.4344 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5779 3.5946 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 2.8654 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 26 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
4.3 InChlKey
KOWMJRJXZMEZLD-HCIHMXRSSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
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 |
| 白木香 |
Chinese Eaglewood |
Aquilaria sinensis |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 倒卵叶蒲公英根 |
Obovaleaf Dandelion Root |
Taraxacum obovatum |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
| 杜仲叶 |
Eucommiae Folium |
- |
| 蜂胶 |
Propolis |
Apis mellifera ligustica |
| 钩枝藤 |
Ancistrocladus |
Ancistrocladus korupensis |
| 红花 |
Safflower |
Flos Carthami |
7. 相关靶点
8. 相关疾病
