3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.4622 -2.8921 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4852 -2.9940 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0924 1.1359 0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6044 1.3063 -1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 -2.9869 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 -3.0247 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -2.3450 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2742 -4.3083 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -4.3462 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4573 -2.2790 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 -2.3561 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 -4.9880 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 1.3573 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 1.2499 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -0.7888 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -0.8677 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -0.0995 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6882 -0.2067 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 1.9084 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 1.9392 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6462 2.1548 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 1.9062 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0950 3.2903 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9226 3.3179 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 3.5366 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 3.2849 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 4.1044 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 3.9908 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 -1.3456 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -4.8242 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -4.8905 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 -6.0163 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -0.2985 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 -0.3506 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5089 -0.6140 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5870 -0.7450 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6815 1.7513 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 1.3892 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0423 3.7471 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 3.8812 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 4.1713 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 3.8085 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 5.1805 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 5.0640 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8425 1.7078 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1931 1.9602 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 19 1 0 0 0 0
3 45 1 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 21 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
15 17 2 3 0 0 0
15 33 1 0 0 0 0
16 18 2 3 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2-hydroxyphenyl)-1-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
4.2 InChl
InChI=1S/C24H18O4/c25-21-10-3-1-6-17(21)12-14-23(27)19-8-5-9-20(16-19)24(28)15-13-18-7-2-4-11-22(18)26/h1-16,25-26H
4.3 InChlKey
FRFLRNQXMSSLLA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=CC(=O)C2=CC(=CC=C2)C(=O)C=CC3=CC=CC=C3O)O
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
