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
-0.6835 1.8793 0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1578 0.2940 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -2.8564 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7979 -1.9020 -0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 -0.5043 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 0.4208 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 0.8098 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 -0.7662 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -1.5553 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 0.2957 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 1.0806 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6657 1.6210 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 0.0331 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -1.2819 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 0.9453 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3469 -0.4716 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8733 0.8275 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 -0.5894 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 0.0601 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5486 1.6598 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1942 2.1218 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 2.5530 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 -2.0948 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0138 1.5437 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -0.9810 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 1.3320 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2249 -1.1860 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 -0.0318 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 -2.9293 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6433 1.6824 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2287 2.2549 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 2.0866 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 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 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 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
5-hydroxy-7-methoxy-3-phenylchromen-4-one
4.2 InChl
InChI=1S/C16H12O4/c1-19-11-7-13(17)15-14(8-11)20-9-12(16(15)18)10-5-3-2-4-6-10/h2-9,17H,1H3
4.3 InChlKey
OENYLOITAIRUMV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=CC=C3)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
