3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.4110 -0.3784 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 3.5526 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 2.9951 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 -1.5546 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7694 -1.4119 0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 -1.8868 -1.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5410 0.7455 -0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 0.6699 0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3226 1.8687 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 0.1135 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 1.3644 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 2.3794 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7166 0.0370 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4610 1.7167 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 -0.9464 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 0.0564 1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -0.3412 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0290 -0.5969 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 0.7322 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0423 -0.4564 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -0.8540 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 -0.9115 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 -2.1550 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 -0.4497 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4997 -3.1910 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0935 -1.0975 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 0.9750 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 2.6718 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 1.6138 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -1.9826 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4013 0.4069 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7573 -0.3160 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4729 0.9900 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 -0.4991 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 -1.2098 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 3.0218 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3257 -2.7213 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -3.6478 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0350 -3.9703 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0847 -1.8521 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8427 -0.3404 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3559 -1.5480 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
13 15 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 25 1 0 0 0 0
24 26 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
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(7-acetyloxy-5-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
4.2 InChl
InChI=1S/C19H16O7/c1-10(20)24-13-5-3-12(4-6-13)17-9-16(23)19-15(22)7-14(25-11(2)21)8-18(19)26-17/h3-8,17,22H,9H2,1-2H3
4.3 InChlKey
PPTNIBIWQQIJJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC(=O)C)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
