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
-1.3666 -1.8904 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 -0.0711 -1.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 -1.0665 -0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3851 -0.7456 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5458 1.6465 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 2.0312 0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 0.1129 0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7610 -0.9523 0.4906 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4515 -0.4605 1.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6085 -0.7837 -0.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0728 -2.2305 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4819 0.2030 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 0.0977 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 -0.0343 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -0.7464 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -0.7382 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 1.4613 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 1.3593 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -0.2305 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2512 -0.0477 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3253 1.9772 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 2.0496 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3237 1.1314 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 1.3461 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1016 -1.2507 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -2.1677 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 1.0793 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -0.8728 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 -0.2666 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 -1.7519 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 -2.6658 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 -2.9958 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -0.5356 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 1.1954 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 -1.8104 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9868 -1.8198 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 2.1307 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 1.9323 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5118 3.0399 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 3.1356 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5394 2.6036 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 2.9846 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1712 -1.6899 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 -0.2991 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 -1.9372 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2741 -2.5582 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 -2.5755 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 -2.5047 1.1554 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,6S,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-FQZPYLGXSA-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
7. 相关靶点
8. 相关疾病
