3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
0.5900 -1.6815 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 -1.7148 0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9575 -2.6295 -1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 2.3415 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 2.7230 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2974 -1.1913 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 -1.0618 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 0.1840 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -1.1319 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 0.5625 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 0.5475 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7738 -2.1643 -0.0302 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1865 1.1346 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6659 -0.8365 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 -0.4178 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6703 1.3622 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 0.7799 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -1.4179 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0676 -0.6081 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8365 1.8526 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7065 -0.1091 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2012 2.1596 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 1.1824 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1593 1.6413 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9353 -1.5063 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 -3.0164 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -2.4997 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 2.6477 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5324 3.1664 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1915 1.4320 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9847 2.5646 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4570 1.9026 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0026 1.1470 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2138 -3.5658 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 3.0099 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 -1.8978 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3525 -2.2515 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0683 -0.6085 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9201 -1.9271 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 26 1 0 0 0 0
14 18 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6,11-trihydroxy-9-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
4.2 InChl
InChI=1S/C18H14O7/c1-7-10(23-2)6-11-13(14(7)20)15(21)12-8-4-3-5-9(19)16(8)25-18(22)17(12)24-11/h3-6,18-20,22H,1-2H3
4.3 InChlKey
HTLOGFXLFFWJOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C(OC4=C3C=CC=C4O)O)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
