3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.8565 0.3576 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 2.0342 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 1.0329 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -3.4094 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -3.6918 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 1.0581 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 -1.5692 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3968 -0.1935 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 0.6871 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -0.4930 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 -2.0746 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -2.4748 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 0.1865 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -1.8327 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9947 -1.1914 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2451 0.2038 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 0.0169 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 1.0487 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 0.6748 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 1.7066 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7001 1.5196 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 2.6449 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 1.4158 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 2.3431 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -2.4781 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0089 -1.5773 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 -0.6336 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 1.2040 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9348 0.5303 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1937 2.3642 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3703 -3.9220 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6558 2.0321 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 3.7159 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 2.2302 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 2.5092 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3164 1.8352 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9628 2.6331 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2009 3.2433 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
6 23 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl) acetate
4.2 InChl
InChI=1S/C18H14O6/c1-10(19)23-15-9-13(21)16-12(20)8-14(11-6-4-3-5-7-11)24-18(16)17(15)22-2/h3-9,21H,1-2H3
4.3 InChlKey
QDRDFENYJDAHOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)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
