3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-2.1024 0.9253 2.3994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4061 2.7763 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 5.1630 -1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -2.1929 1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 -2.3169 -2.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 -3.1827 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 -3.2010 -1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6090 -1.9502 -0.9140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0981 0.2138 1.3649 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9756 0.8552 0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3706 0.6591 1.1482 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2907 1.1793 0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1388 2.0356 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 0.7668 2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 1.9142 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2512 -0.3725 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 0.3408 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 3.1142 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 2.8797 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 4.0898 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 3.9742 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -0.8791 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4139 -0.8164 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 -1.0511 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 0.9596 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 -1.7669 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -1.8295 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4172 -1.8242 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 0.1864 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 -2.2734 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5657 -1.2055 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 -1.6250 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 -1.8104 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 -3.7355 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -0.8770 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 0.2116 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 0.9315 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 2.2416 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 0.0897 3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 1.7474 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 3.1974 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 4.7437 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 -0.5054 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6389 -0.3888 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 -1.4844 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6718 2.0429 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9158 3.5438 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5408 0.6814 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 5.7375 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 -3.4338 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3151 -1.3531 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5785 -2.0765 2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8200 -0.5460 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 -1.8778 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0221 -2.3072 -4.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2739 -2.0663 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 -0.7362 -3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 -3.4618 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9750 -3.4828 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2079 -4.8251 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 47 1 0 0 0 0
3 20 1 0 0 0 0
3 49 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 27 1 0 0 0 0
5 33 1 0 0 0 0
6 28 1 0 0 0 0
6 34 1 0 0 0 0
7 30 1 0 0 0 0
7 50 1 0 0 0 0
8 31 1 0 0 0 0
8 51 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 35 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
21 42 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 29 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aR,4S,8bR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol
4.2 InChl
InChI=1S/C26H26O8/c1-31-19-6-12(4-5-17(19)28)26-23-15-9-14(27)10-18(29)24(15)22(16(23)11-34-26)13-7-20(32-2)25(30)21(8-13)33-3/h4-10,16,22-23,26-30H,11H2,1-3H3/t16-,22-,23+,26-/m1/s1
4.3 InChlKey
AXSKRNKYMIWHQQ-FEFOLRMPSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C3COC(C3C4=C2C(=CC(=C4)O)O)C5=CC(=C(C=C5)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3C4=C2C(=CC(=C4)O)O)C5=CC(=C(C=C5)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
