3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.2761 0.8329 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 -2.2329 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 -3.0571 0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 2.4647 0.7203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6331 -2.2075 -1.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 2.4456 -1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 -0.2233 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8443 -1.5390 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 -0.7618 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -1.8980 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 0.5417 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4944 0.1863 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -0.9840 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 1.6262 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 -0.2362 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0070 0.9864 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 1.4065 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 0.1045 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6664 0.1414 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 1.3639 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1792 0.9415 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 -2.7645 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 2.9181 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 -4.1356 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 4.0803 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -0.3178 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4070 -2.3445 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 -1.4617 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5478 2.6420 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -0.8615 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 1.3180 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 -0.0600 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3127 -0.1880 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7501 1.9843 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2248 1.2348 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3036 -4.0794 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6409 -4.5378 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6607 -4.7976 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 4.8987 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 4.4287 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4152 3.7685 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 25 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
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
4.2 InChl
InChI=1S/C19H16O6/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/h3-9,16H,10H2,1-2H3/t16-/m0/s1
4.3 InChlKey
YZOMNXCYSIYMOX-INIZCTEOSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC1=CC2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)OC(=O)C
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
