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
0.8873 -0.5728 -1.7543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 -2.3123 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3783 -1.2349 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5398 2.9002 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 2.9177 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 -1.5011 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4525 1.5284 0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5048 1.2136 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 -1.4009 0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2907 -0.3323 0.2896 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6521 -1.2680 -0.7498 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4806 -0.8788 1.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4144 -0.2773 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0892 -2.6728 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -0.5212 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -0.3208 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.8704 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -1.1731 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -1.2245 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0701 1.0470 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 -0.5362 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 1.5626 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 1.5587 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 -0.6577 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 0.8554 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 0.7101 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2585 -2.6546 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 3.7010 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 3.5589 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6623 -2.8848 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 -1.3022 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 0.6407 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9090 -2.2482 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 -0.6606 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -1.0208 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 0.7093 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -3.1314 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -3.4251 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 1.3770 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 -2.2280 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9946 -2.3042 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 1.6593 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1384 0.8793 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4956 2.1756 -0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5465 -2.9636 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0269 -3.0875 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2373 -3.0462 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 3.4318 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 3.6799 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 4.7360 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 3.2721 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 4.6356 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 3.3995 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 -3.3113 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8392 -3.0613 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5371 -3.4060 -1.1946 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,3aS,6S,6aS)-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+/m1/s1
4.3 InChlKey
KOWMJRJXZMEZLD-SRLQQUAWSA-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
