3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
5.2232 -4.1987 0.9372 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 -0.7106 -1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 1.5507 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2949 1.4552 -2.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 2.6493 0.7976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 -0.1348 -0.4200 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0778 -1.1595 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 -0.8852 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 -0.7635 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 0.3307 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 1.1339 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 0.4079 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 -0.8726 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2020 -2.0538 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 -1.9925 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 2.0126 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 -2.0078 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -1.2278 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 0.3026 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0602 -2.1633 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 -2.9521 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -2.1722 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 1.5935 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3454 2.0646 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 2.7407 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0173 -3.0344 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 2.8873 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3011 3.5633 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 3.6366 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 0.1581 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 1.3764 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -3.0327 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 -2.9121 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -1.9522 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 -0.5861 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9221 0.3493 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 -2.8188 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1166 -2.6858 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0892 -2.0018 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 -3.6176 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 -2.2281 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 1.5140 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 2.6888 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 2.9479 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0636 4.1458 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8433 4.2777 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 24 2 0 0 0 0
16 25 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 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 26 2 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]-4-methylchromen-2-one
4.2 InChl
InChI=1S/C24H17ClO4/c1-15-13-22(26)29-21-14-19(11-12-20(15)21)28-24(17-7-9-18(25)10-8-17)23(27)16-5-3-2-4-6-16/h2-14,24H,1H3/t24-/m0/s1
4.3 InChlKey
SECZDKFOYSBARB-DEOSSOPVSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H](C3=CC=C(C=C3)Cl)C(=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
