3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.1571 -0.9845 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 2.4712 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6380 -0.3878 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 1.8414 -0.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 2.7922 -0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4755 -2.8944 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 -0.7097 1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 -1.2281 -0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0933 0.4791 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 -0.7856 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 0.1225 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 1.3943 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2237 1.6570 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 -0.2310 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 0.6212 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3147 -1.9188 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -0.5136 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 -1.7811 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -0.3057 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -0.4910 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 -0.6402 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 -0.8255 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 -0.9001 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 2.9694 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1817 -0.2424 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5849 0.4911 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 -2.9071 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -0.1160 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1067 -0.4372 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 -1.0268 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 2.5495 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0721 2.2419 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6353 3.3076 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1355 3.8372 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 -2.6234 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -1.1016 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8238 0.6805 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2704 -0.1871 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -1.2743 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 0.2785 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8420 1.2613 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 0.8550 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
4.3 InChlKey
XUWTZJRCCPNNJR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
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
