3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-0.5664 2.5030 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 -2.2726 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 0.1428 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 -0.9063 -0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 0.9990 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 0.1041 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 1.3166 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -1.0937 0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0322 0.0733 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -1.0993 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -1.0906 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 0.1218 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4880 1.3254 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7764 -1.1397 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 3.0594 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 -3.4665 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1683 1.4234 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -2.0344 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -2.0215 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 2.3002 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 -1.3407 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -1.9156 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 -0.1889 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 -1.7137 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 3.9719 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 3.3182 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 2.3624 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -4.3080 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -3.5541 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 -3.5595 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 1.9918 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 1.9818 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 1.2514 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C12H16O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,13H,1-4H3/t7-/m1/s1
4.3 InChlKey
YZDSYNUVCHNUIT-SSDOTTSWSA-N
4.4 Canonical SMILES
CC(C(=O)C1=CC(=C(C=C1OC)OC)OC)O
4.5 lsomeric SMILES
C[C@H](C(=O)C1=CC(=C(C=C1OC)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
