3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
0.8041 2.4655 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5400 -2.2154 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 -0.2843 1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 -1.8138 -1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 2.0545 1.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 1.1079 -2.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9305 0.3259 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 1.3061 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 -0.8531 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8621 -1.0592 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4294 -0.0826 0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 1.1002 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 0.5450 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 0.0878 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 0.3023 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -0.0864 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 3.5530 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -3.3019 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -0.4819 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 -1.0541 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 0.5085 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1430 -1.4271 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4093 0.1354 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3592 -0.8323 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 -0.3722 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 0.7986 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 -2.5366 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 1.7390 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 3.9469 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 4.3447 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8767 3.2539 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 -3.5834 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 -3.0411 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 -4.1579 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6369 -0.0210 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5665 -0.0153 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 -1.5506 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 -1.5670 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 1.2654 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1059 -2.1849 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3566 0.5983 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2675 -1.1238 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 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 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9+
4.3 InChlKey
PPRMAMORBLMPSR-MDZDMXLPSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1C(=O)C=CC2=CC=CC=C2)O)OC)OC)O
4.5 lsomeric SMILES
COC1=C(C(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)OC)OC)O
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
