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
1.5843 1.8628 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 -0.0994 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -1.7994 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0854 0.5759 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0329 -0.1376 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0475 -1.7646 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -0.5558 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 0.5679 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 0.7212 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 -0.6964 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9367 0.5699 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -1.6844 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 1.7193 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7232 0.8771 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -0.2480 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 0.5746 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 0.5675 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9841 -1.5258 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 0.5767 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 0.5696 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 0.5743 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5603 -0.0542 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 -0.7054 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0351 0.1108 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1540 -0.5967 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -2.6879 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 2.6978 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 1.8721 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 0.5756 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 0.5632 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 -2.4044 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 0.5806 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 0.5680 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2268 1.0452 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5432 0.1500 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4220 -0.7413 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5307 -0.0684 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5903 -1.5994 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4395 -0.0736 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 10 2 0 0 0 0
4 21 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 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 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
[4-(7-acetyloxy-4-oxochromen-3-yl)phenyl] acetate
4.2 InChl
InChI=1S/C19H14O6/c1-11(20)24-14-5-3-13(4-6-14)17-10-23-18-9-15(25-12(2)21)7-8-16(18)19(17)22/h3-10H,1-2H3
4.3 InChlKey
OHNNFNBOPWLDFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)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
