3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
1.9881 -2.3469 -1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -2.2531 1.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 1.6665 1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6221 2.3235 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 0.6268 -1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 0.6712 -1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2385 -3.7941 -0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 2.0081 -2.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1033 -0.3395 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6379 -1.1542 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.8357 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 -0.7406 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9657 1.1757 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -1.8742 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 -0.8285 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 0.3452 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -1.3945 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8005 -2.7542 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 0.3651 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 0.0572 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -0.8160 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 -1.0974 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8444 -0.2195 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 1.2841 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5307 1.8194 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 1.5088 -1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 2.6949 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5945 2.2304 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 -0.1125 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -1.4845 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -1.0421 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -1.5476 3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4345 -0.0014 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8820 1.5265 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3603 2.5061 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0492 3.2300 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 3.4046 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 2.2754 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8538 -0.0185 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0276 3.2226 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3953 1.5396 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 1.9038 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 18 2 0 0 0 0
8 26 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 25 2 0 0 0 0
24 34 1 0 0 0 0
25 26 1 0 0 0 0
25 35 1 0 0 0 0
27 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-5,6-dimethoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
4.2 InChl
InChI=1S/C20H14O8/c1-24-18-12-8-16(20(23)28-15(12)9-13(21)19(18)25-2)26-11-5-3-10-4-6-17(22)27-14(10)7-11/h3-9,21H,1-2H3
4.3 InChlKey
UKSJYKPMAYMIRA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=O)C(=C2)OC3=CC4=C(C=C3)C=CC(=O)O4)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
