3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.6743 0.1141 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7343 0.3579 1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 2.6066 0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9557 0.8450 0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0143 0.7886 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3119 -1.7748 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 -1.6860 0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6809 1.3280 0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7316 1.2973 -0.3805 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5132 0.9549 -1.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5692 1.0838 0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6164 0.3311 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 0.1398 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 0.2374 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8490 0.3563 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 0.8800 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -1.0776 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8475 0.9157 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0509 -0.8859 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 0.2074 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0478 0.2328 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -1.7501 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2512 -1.5688 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1566 -1.1076 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2497 -1.0095 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 2.1883 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7280 2.0610 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4145 -3.1160 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5440 -2.9495 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 2.2212 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 1.8398 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 2.0479 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2907 0.5859 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -0.7005 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3672 0.2660 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -0.8364 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 3.2518 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 1.9046 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -1.6189 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 1.8852 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2994 -1.3601 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -2.7695 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3382 -2.5289 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5746 2.5378 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8463 2.2453 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 2.8518 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 2.8313 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 2.0087 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6038 2.3511 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3856 -3.1602 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -3.4923 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 -3.7667 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5326 -3.3454 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5144 -2.8475 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8076 -3.6701 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 37 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 15 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 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,6S,6aS)-3,6-bis(3,4-dimethoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
4.2 InChl
InChI=1S/C22H26O7/c1-24-16-7-5-13(9-18(16)26-3)20-15-11-28-21(22(15,23)12-29-20)14-6-8-17(25-2)19(10-14)27-4/h5-10,15,20-21,23H,11-12H2,1-4H3/t15-,20+,21+,22-/m0/s1
4.3 InChlKey
MEIWPHMJWJAVIY-RGXPITOMSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@@H]([C@@]3(CO2)O)C4=CC(=C(C=C4)OC)OC)OC
4.5 lsomeric SMILES
-
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
