3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-1.9974 -1.7087 3.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5356 -3.1030 2.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 -3.0843 -2.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 4.8988 2.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 5.4013 -1.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3951 -2.4450 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 0.5074 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5360 -1.7496 -1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 0.1520 0.7763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9342 0.8910 -0.3709 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6563 -0.7763 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4659 0.2913 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 -0.6884 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9549 -0.5441 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 2.3998 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 -1.6316 2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -1.4665 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 0.5878 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 -1.5049 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 -0.2238 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 3.2188 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 2.9645 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -2.4150 2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 -2.3336 2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 -0.0219 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0230 -2.1459 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 4.3482 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5382 4.6025 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3472 -0.8646 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 -1.8256 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 5.1672 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 0.5333 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9837 -1.1545 -2.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -0.0439 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 -1.7316 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 -1.1764 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -3.3525 -2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2837 0.0277 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 0.8531 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 0.6714 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -1.4565 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 1.3235 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8842 -1.7233 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2764 0.5225 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 2.7882 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 2.3406 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -3.0908 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3060 -0.6056 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -2.3567 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 6.2459 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 1.4172 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -1.5986 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -3.6413 3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 -2.6139 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0154 5.8655 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 6.3287 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1556 -2.0973 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -2.4719 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 -3.7699 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 -4.1203 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4989 -2.5222 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 0.2214 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5088 -1.0435 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1295 0.5612 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 49 1 0 0 0 0
2 24 1 0 0 0 0
2 53 1 0 0 0 0
3 26 1 0 0 0 0
3 37 1 0 0 0 0
4 27 1 0 0 0 0
4 55 1 0 0 0 0
5 28 1 0 0 0 0
5 56 1 0 0 0 0
6 30 1 0 0 0 0
6 57 1 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 61 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 39 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 23 2 0 0 0 0
17 24 2 0 0 0 0
17 41 1 0 0 0 0
18 25 1 0 0 0 0
18 42 1 0 0 0 0
19 26 1 0 0 0 0
19 43 1 0 0 0 0
20 29 2 0 0 0 0
20 44 1 0 0 0 0
21 28 1 0 0 0 0
21 45 1 0 0 0 0
22 27 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
25 32 2 0 0 0 0
25 33 1 0 0 0 0
26 30 2 0 0 0 0
27 31 1 0 0 0 0
28 31 2 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
31 50 1 0 0 0 0
32 34 1 0 0 0 0
32 51 1 0 0 0 0
33 35 2 0 0 0 0
33 52 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 54 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1Z)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol
4.2 InChl
InChI=1S/C30H26O8/c1-37-26-8-15(3-5-23(26)34)7-21-22-13-20(33)14-25(36)30(22)29(16-4-6-24(35)27(11-16)38-2)28(21)17-9-18(31)12-19(32)10-17/h3-14,28-29,31-36H,1-2H3/b21-7+
4.3 InChlKey
YUGHGAXRXHODHK-QPSGOUHRSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=C2C(C(C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C\2/C(C(C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)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
