3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-1.8066 -2.5357 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8241 2.2552 -0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5114 -0.0002 1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0207 -0.2694 -2.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7771 0.3100 1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7901 -0.1416 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -1.3216 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 1.0854 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -0.0466 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 -1.2738 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 1.1331 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -0.1916 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -0.1114 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 -0.0364 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -0.1570 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -0.4949 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 0.5382 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 -0.3787 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 0.6542 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 0.1957 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -3.2113 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 2.7106 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1006 1.2877 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 -2.1922 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 2.1162 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 -0.3144 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7047 0.0344 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 -0.9801 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 0.9054 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 -0.7463 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4275 1.1038 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 -4.1374 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -2.6009 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 -3.4654 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 1.9669 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 2.9366 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 3.6275 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5035 1.9169 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 1.1366 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 1.7731 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 -0.0568 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 20 1 0 0 0 0
5 41 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-11,19H,1-3H3/b9-8+
4.3 InChlKey
UJQJEKOZLIGAHH-CMDGGOBGSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)OC)C=CC(=O)C2=CC=C(C=C2)O)OC
4.5 lsomeric SMILES
COC1=CC(=C(C(=C1)OC)/C=C/C(=O)C2=CC=C(C=C2)O)OC
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
