3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.0189 1.0370 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3774 -0.9255 0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 -2.3552 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8625 3.7701 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 -1.1166 -1.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 -0.0036 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 1.1164 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6147 -0.2137 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 0.1372 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 -1.3308 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9433 -1.3631 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 -0.1837 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 2.3868 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 1.4091 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 2.5315 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 -1.1480 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 0.8088 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2535 -1.1200 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 0.8365 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8702 -0.1279 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -1.4942 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 -2.6512 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4101 -2.3405 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 3.2627 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 1.5219 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -1.9239 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 1.5677 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8562 -1.8676 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5778 1.6079 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9524 -0.1056 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8272 3.6852 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 -2.3055 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 -3.0835 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 -3.4180 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 21 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 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 20 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) acetate
4.2 InChl
InChI=1S/C17H12O5/c1-10(18)21-15-7-12(19)8-16-17(15)13(20)9-14(22-16)11-5-3-2-4-6-11/h2-9,19H,1H3
4.3 InChlKey
ZCEVJMPLRAGWNX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC(=CC2=C1C(=O)C=C(O2)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
