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
1.0784 2.5392 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6096 -2.3573 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 -0.0947 -0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0972 -2.1686 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3885 0.4915 2.5141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 0.1829 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 1.3219 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 -1.0514 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -1.1500 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 -0.0126 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9621 1.2233 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 0.2887 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4406 0.1091 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 0.1641 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 -0.0129 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 0.1545 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1077 -0.3501 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7972 3.6448 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 -3.1507 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4203 1.1150 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 -0.0150 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2727 -0.5196 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 -0.3520 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 2.1014 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -0.0867 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 0.3386 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7109 -2.9188 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 0.4362 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 -0.4863 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 3.8455 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 4.5282 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 3.5293 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 -2.6434 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 -3.3662 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -4.0963 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5860 1.8436 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8400 1.5264 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 0.8614 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0276 0.1199 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2030 -0.7821 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1506 -0.4829 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 27 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+
4.3 InChlKey
OCGIXADHTXAPKN-MDZDMXLPSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1C(=O)C=CC2=CC=CC=C2)O)OC)OC
4.5 lsomeric SMILES
COC1=CC(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)OC)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
