3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.2825 0.6065 -0.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 2.6852 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4307 -2.4279 -0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 2.2478 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 -3.2474 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 -2.5896 1.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4215 2.0164 1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 -0.9626 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 0.3317 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 1.4159 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 -1.1831 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -0.4520 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 -2.0870 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 1.1998 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 -0.0969 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -1.7393 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5836 -0.0442 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -0.5250 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 0.8218 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6303 -0.1398 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5199 1.2069 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 0.7263 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 3.3941 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8051 -3.0599 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 2.5804 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -4.4183 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 3.7400 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 -0.2594 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5516 -2.5496 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 -1.1969 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 1.2043 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1898 -0.5131 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9941 1.8810 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2725 1.0264 0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 4.3852 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 3.5154 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 2.8741 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -4.3215 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 -4.8966 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -5.0375 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 3.4656 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 4.0005 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 4.6049 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
5 13 2 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7-acetyloxy-8-methoxy-4-oxo-2-phenylchromen-5-yl) acetate
4.2 InChl
InChI=1S/C20H16O7/c1-11(21)25-16-10-17(26-12(2)22)19(24-3)20-18(16)14(23)9-15(27-20)13-7-5-4-6-8-13/h4-10H,1-3H3
4.3 InChlKey
MPPVJYIDQFOAJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC(=C(C2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC)OC(=O)C
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
