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
0.7627 -0.5171 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 -1.2192 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3630 3.1669 -0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 3.4608 -0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 -1.6286 -1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 1.3676 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 0.0169 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 0.3243 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 2.2649 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 1.8565 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.8550 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7149 1.6415 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1437 -0.3514 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 -0.3707 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 0.9820 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2908 0.3473 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 -1.6925 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5311 -0.2906 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 -2.3305 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6284 -1.6295 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 -1.8156 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5768 -2.7281 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 -1.9089 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 2.2947 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1377 1.3548 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2541 1.3844 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 -2.2605 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4207 0.2532 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 -3.3726 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5941 -2.1266 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5570 3.6751 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1989 -3.5170 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -3.1907 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3602 -2.1539 0.5886 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 14 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 9 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
15 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
(5-hydroxy-4-oxo-2-phenylchromen-7-yl) acetate
4.2 InChl
InChI=1S/C17H12O5/c1-10(18)21-12-7-13(19)17-14(20)9-15(22-16(17)8-12)11-5-3-2-4-6-11/h2-9,19H,1H3
4.3 InChlKey
WMJRZPKTPVQOMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC(=C2C(=C1)OC(=CC2=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
