3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.1243 0.7708 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 -3.0899 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 -2.2072 0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 2.5020 0.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3578 1.1108 -0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 -2.1041 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 2.5603 -1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8962 -1.1669 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -0.2845 -0.1745 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6316 -1.6180 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 -0.7810 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 0.0889 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 -1.9399 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 0.5103 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 -0.9715 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 1.6134 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0044 0.2352 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 0.2853 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 1.4253 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 0.1362 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 0.5784 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 0.6285 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 0.7751 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 -2.6905 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 3.0059 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -4.0507 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2303 0.0101 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6008 4.1848 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6537 0.4826 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 -0.3541 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9239 -1.5959 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -2.4196 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6568 2.6194 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 0.0979 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 0.1749 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 -0.0037 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 0.6941 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 0.7810 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 -4.7454 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 -4.4152 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5702 -3.9904 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 3.8769 0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 4.5724 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 4.9737 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8399 1.0592 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3233 -0.3821 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8523 1.0877 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
14 16 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 29 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(5,7-diacetyloxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] acetate
4.2 InChl
InChI=1S/C21H18O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-9,18H,10H2,1-3H3
4.3 InChlKey
HQZXCNZZVRAEPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC(=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
