3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
0.0253 0.8281 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -2.0890 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 -2.6331 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 0.1021 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 2.6299 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 2.9664 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -2.9812 0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3046 -0.3938 -1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2339 1.2892 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9253 -0.6796 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3752 0.5982 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 -0.2586 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3106 -0.8542 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0248 -1.8364 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 -1.5438 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 1.7124 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1415 0.2614 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 0.1445 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 1.5425 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 -0.3176 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 0.9888 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 0.0643 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 0.9086 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 1.3710 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 -2.5926 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -2.9311 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 -0.0550 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 3.2270 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9810 -1.6222 -1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6289 2.1539 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 -0.9708 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0414 1.3552 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 2.0278 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 2.8902 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 -3.6600 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3914 -2.4638 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 -2.0865 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 -3.1786 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9968 -2.1054 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 -3.8066 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1587 -0.1732 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 0.8296 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 -0.9478 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 4.0785 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4365 2.5131 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 3.5886 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 -1.8511 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6111 -1.5338 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2608 -2.4366 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6979 2.3539 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1163 3.1204 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5104 1.6726 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 14 2 0 0 0 0
8 22 1 0 0 0 0
8 29 1 0 0 0 0
9 23 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
16 19 2 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 24 2 0 0 0 0
21 32 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 33 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-8-hydroxy-3,5,6,7-tetramethoxychromen-4-one
4.2 InChl
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-19(27-4)14(22)13-17(30-16)15(23)20(28-5)21(29-6)18(13)26-3/h7-9,23H,1-6H3
4.3 InChlKey
UGLYUURCCQYFOV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)O)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
