3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
0.1624 -1.5827 -0.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 3.1358 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 1.0231 0.7547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 -1.8717 -0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4015 0.7713 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 0.6903 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 -0.3814 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -0.3043 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 1.9999 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 0.4380 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2412 0.9250 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 2.0771 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -0.5939 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -1.5080 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 -0.7880 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 -1.6819 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -2.3488 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -0.0684 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 1.6067 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 1.1981 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 3.0389 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4456 0.0097 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 -1.7398 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 -0.7873 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 -1.3341 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 -2.1070 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -2.4910 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5964 -2.3756 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 -1.9162 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 -3.3589 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 -2.2892 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 2.9258 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 1.9507 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
2 9 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
12 21 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
4.2 InChl
InChI=1S/C13H16O4/c1-7(2)4-5-9-10(15)6-11(16)12(8(3)14)13(9)17/h4,6,15-17H,5H2,1-3H3
4.3 InChlKey
VSODLHSFRVYYBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C)O)C
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
