3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-0.1636 -1.1533 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 2.2025 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 1.9296 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -2.7445 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3744 2.7150 -0.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0757 -1.8306 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 2.3945 1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 2.0855 1.4575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7728 -2.5211 1.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7690 0.3997 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9758 0.4399 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4976 -0.8607 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.1079 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 1.1890 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 1.5527 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 0.6782 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 -0.5598 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 -1.9334 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 -1.6996 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 -0.3963 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -0.8825 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 -0.6645 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 -1.3096 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 -1.0916 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7862 -1.4142 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6550 2.7307 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 2.5626 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0916 -3.0788 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 3.8177 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7391 3.9281 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0426 -4.2360 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 -0.7913 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4045 -1.3504 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 -2.9494 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3062 -0.2199 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -0.8063 -2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 -0.4200 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 -1.5599 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -1.1719 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9020 4.2612 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 3.3985 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2767 4.5990 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 4.5345 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9709 4.4144 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 3.8422 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9019 -3.9651 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3987 -4.4833 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5292 -5.1074 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4930 -1.8733 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1302 -0.5324 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6179 -2.0269 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 15 2 0 0 0 0
6 25 1 0 0 0 0
6 32 1 0 0 0 0
7 26 2 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 32 2 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate
4.2 InChl
InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)22-23(32-14(4)27)21(28)20-18(31-13(3)26)9-17(30-12(2)25)10-19(20)33-22/h5-10H,1-4H3
4.3 InChlKey
UXAYHERJWMTSFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)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
