3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-2.7346 -1.0203 0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 0.5358 -0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 2.6950 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 0.8467 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3732 -0.8197 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 1.3640 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 0.3759 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 0.0684 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 1.5810 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 -2.0686 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 2.4359 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9302 -0.1639 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 -2.5015 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 -2.8191 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3617 2.2012 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 0.9039 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 0.9174 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 0.7600 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 1.2106 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 -3.6837 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 -4.0014 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4791 1.7405 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 0.2356 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 1.8889 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5830 0.3839 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8790 -4.4338 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8335 1.3675 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6550 3.4526 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3009 -1.1709 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 -1.9298 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 -2.4950 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0629 3.0302 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8893 0.7255 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0598 2.2768 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6296 -0.4254 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 -4.0206 2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -4.5853 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4474 2.5376 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 -0.1514 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 -5.3543 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9768 2.2020 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 1.5590 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2382 0.4578 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
4 18 2 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
8 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 20 1 0 0 0 0
13 30 1 0 0 0 0
14 21 2 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
20 26 2 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-oxo-2-phenylchromen-3-yl) 4-methylbenzoate
4.2 InChl
InChI=1S/C23H16O4/c1-15-11-13-17(14-12-15)23(25)27-22-20(24)18-9-5-6-10-19(18)26-21(22)16-7-3-2-4-8-16/h2-14H,1H3
4.3 InChlKey
FPJAHUOWIAXTOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC=CC=C4
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
