3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.2972 -0.9069 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 -0.1100 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 2.5114 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0728 2.9309 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 0.6283 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0511 -0.6592 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 0.1717 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 1.7772 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 1.4615 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -0.2330 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9669 0.8200 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -1.7653 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -0.2879 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -1.5780 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 -0.4172 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 -0.4340 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6027 -0.8023 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5891 -0.8191 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 -1.0034 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 -1.2848 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 1.8195 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4948 -2.7730 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 -2.4796 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -0.2651 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 -0.2951 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 -0.9459 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 -0.9757 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3100 -1.3033 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 2.1715 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0192 -0.9574 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8249 -1.8777 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8258 -1.8753 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-6-methoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O4/c1-19-11-7-8-13-12(9-11)14(17)15(18)16(20-13)10-5-3-2-4-6-10/h2-9,18H,1H3
4.3 InChlKey
OGURJSOPVFCIOO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=CC=CC=C3
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
