3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-1.6704 -2.5593 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 0.4454 -0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 -4.0021 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0345 0.7139 1.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1179 -0.1697 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 -0.4401 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 -1.2350 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 0.5555 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5988 1.1221 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 0.2417 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -1.0477 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 1.3251 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9554 -1.7146 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8369 -0.7078 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2696 -0.2760 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -2.8529 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2153 0.9139 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 1.1413 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 0.0202 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8627 -0.1758 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2356 1.8649 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0689 2.0921 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 0.4217 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6624 2.4539 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 0.2258 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9243 0.5245 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3910 1.1189 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 1.9911 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 -1.9372 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 2.3348 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -1.9760 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -1.3899 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 -1.2434 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8931 0.4645 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 0.8708 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 -0.0557 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 -0.4035 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6975 2.1469 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4011 2.5512 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4566 3.1945 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6620 0.3063 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9536 0.8304 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4602 2.0568 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9934 0.3214 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8046 1.3112 2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 16 2 0 0 0 0
4 23 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 11 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 12 2 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 20 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 23 1 0 0 0 0
19 36 1 0 0 0 0
20 25 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
24 40 1 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(3-methoxyphenyl)methoxy]-4-phenylchromen-2-one
4.2 InChl
InChI=1S/C23H18O4/c1-25-18-9-5-6-16(12-18)15-26-19-10-11-20-21(17-7-3-2-4-8-17)14-23(24)27-22(20)13-19/h2-14H,15H2,1H3
4.3 InChlKey
DFXGGGAMTVPAHN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)COC2=CC3=C(C=C2)C(=CC(=O)O3)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
