3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-1.1139 -0.8192 -1.9768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6724 2.6096 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 -2.4972 -0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5400 -1.4816 -0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 0.0637 -1.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3203 0.8801 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 1.7507 -0.7861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1964 -0.7858 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 2.6031 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -0.0138 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5095 -0.9118 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 1.8415 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6014 -0.0995 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4137 0.9535 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7275 -0.9925 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -0.3775 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 1.4630 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 -1.1991 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 0.6415 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 -0.6895 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6061 -2.9393 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 0.7348 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 0.1974 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 1.5446 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 1.1019 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 -1.4955 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 -1.4123 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 3.2538 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1702 3.2873 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 0.7141 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 0.5570 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 -1.4419 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1223 -1.6721 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 1.2498 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 2.5747 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1762 0.4452 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0094 0.6464 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 -1.2781 -2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 3.1018 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3566 -1.7282 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1960 -1.5305 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4981 -0.3920 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -0.7252 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9153 2.4989 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7617 1.0516 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 -0.9600 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -3.9928 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -2.4025 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -2.8963 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
4.2 InChl
InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1
4.3 InChlKey
QYXKQNMJTHPKBP-GJZGRUSLSA-N
4.4 Canonical SMILES
CCCCCC(CC(CCC1=CC(=C(C=C1)O)OC)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](C[C@H](CCC1=CC(=C(C=C1)O)OC)O)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
