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
1.4471 2.4526 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 0.5363 1.6318 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0514 1.5179 0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 -2.8476 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5898 -2.7827 -0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3350 1.3594 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5561 -1.1738 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4098 -1.4088 -0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 0.4332 -0.4271 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7074 1.5123 -0.5370 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5249 1.0297 -1.1693 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6011 1.2987 0.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1364 2.7827 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 0.2779 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8648 0.4427 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 0.5754 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 -0.9150 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0355 1.3035 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 1.2544 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 -0.8190 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0948 0.7119 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 -1.4854 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 -1.4575 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 0.6368 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 -0.6440 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2533 -0.7575 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0702 1.6399 2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -3.4991 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 -3.6767 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1949 1.7019 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 -0.5127 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 1.4772 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 0.8846 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 2.2490 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 3.5771 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 3.1766 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 -0.7295 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 0.9940 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 -1.5536 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0133 2.3905 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 2.3132 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -1.4045 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5655 -2.1123 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0874 -0.7482 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 2.0722 2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8910 2.3076 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 0.6653 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 -3.2134 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7293 -3.2546 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 -4.5790 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 -4.6889 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1872 -3.6541 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8185 -3.4214 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6745 2.3558 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5509 0.8030 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0577 2.2391 0.0975 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-[(3R,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-GKHNXXNSSA-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
7. 相关靶点
8. 相关疾病
