3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-1.2333 -1.7251 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8137 1.4912 0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8374 -1.8978 -1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1740 -0.1838 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0719 1.7725 1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 2.1887 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 -2.0467 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8252 0.0487 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8304 0.4038 -0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4226 -0.4269 -0.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6845 -0.3551 0.6736 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2663 0.1408 0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0858 -1.8327 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 1.7473 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 -0.2788 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 0.1160 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -1.2018 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 0.7214 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 -0.9640 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3429 1.1728 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1024 -1.0929 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3161 0.8096 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7114 1.1497 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 -0.9870 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 -0.1142 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4870 0.0697 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 -1.3159 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 3.0137 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 2.0915 -2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 -3.1445 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6839 0.6299 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 0.4791 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9372 -0.3320 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5081 0.0079 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -0.3952 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -2.4956 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -2.2850 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 2.3206 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 2.3565 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 -1.9775 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 1.4356 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -1.7906 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 2.0178 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5028 -0.9930 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8312 -2.0822 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6747 2.8579 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2226 3.4853 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8364 3.6754 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8098 2.9902 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 1.2173 -2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3116 2.0339 -3.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 -3.5831 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 -2.8248 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3984 -3.9041 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4546 1.6920 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5910 0.1042 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7153 0.5365 0.2695 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 25 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 31 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 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
4.2 InChl
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1
4.3 InChlKey
DHWUVPPRBIJJKS-VUEDXXQZSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC(=CC2=C1OCO2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC)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 |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
| 藓生马先蒿 |
Muscicolous Woodbetony |
Pedicularis muscicola |
| 中亚苦蒿 |
Common Wormwood |
Artemisia absinthium |
7. 相关靶点
8. 相关疾病
