3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
3.7341 0.9991 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 -1.1464 -1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 1.1163 -1.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 1.3776 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1780 0.9887 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0493 -0.4554 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 1.8173 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 -2.4515 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 -1.3098 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 2.0441 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 -2.8314 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 -1.7073 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 2.9558 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 -0.7998 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7657 -1.5768 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0366 0.2379 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -0.5388 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 0.3685 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 0.9122 -2.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 1.4939 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -0.9629 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -0.4509 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 1.3510 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0980 2.7889 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0835 -3.3116 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 -2.1594 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0178 1.0876 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 2.4884 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -3.1556 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 -3.7030 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 2.5425 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3191 3.0801 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 3.9465 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 0.6191 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 -0.9677 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -2.2762 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3034 -0.4483 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 1.3116 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 1.7073 -3.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 -0.0375 -3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 1.0144 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 34 1 0 0 0 0
2 9 2 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one
4.2 InChl
InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3/t12-/m0/s1
4.3 InChlKey
GDRKZARFCIYVCI-LBPRGKRZSA-N
4.4 Canonical SMILES
CCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O
4.5 lsomeric SMILES
CCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)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
