3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
1.2603 -0.8199 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 2.2698 0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -2.4195 0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 3.0616 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 2.1569 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4360 -2.4648 -1.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 0.7764 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -0.5279 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 1.0147 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 0.2298 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 1.8928 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 -1.6045 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 1.5261 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 -1.3708 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -0.1959 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 -0.0641 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 0.6186 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 -1.4151 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 0.2165 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1864 -1.8174 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2179 -1.0016 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 2.7564 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -2.9039 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 4.1387 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 -4.0528 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 -2.6230 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 2.3444 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8667 0.1118 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 1.5639 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -2.0668 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 0.8491 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4174 -2.7649 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2515 -1.3151 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 4.1148 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7042 4.5059 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 4.8104 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 -4.8617 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0115 -4.4251 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 -3.7177 0.5357 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 14 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 16 2 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 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 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-acetyloxy-4-oxo-2-phenylchromen-7-yl) acetate
4.2 InChl
InChI=1S/C19H14O6/c1-11(20)23-14-8-17(24-12(2)21)19-15(22)10-16(25-18(19)9-14)13-6-4-3-5-7-13/h3-10H,1-2H3
4.3 InChlKey
FAVULDRRJPCIGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)C(=O)C=C(O2)C3=CC=CC=C3
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
