3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.0841 0.4740 -1.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 -3.2927 -0.2286 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 0.6189 0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 -1.2594 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 -0.9460 0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1001 0.3219 -0.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7907 1.6303 0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3995 -0.7378 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 1.8054 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -2.2217 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 -1.2365 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 0.5635 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2662 0.1771 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 2.9000 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 0.1155 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -0.0294 0.4108 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6807 1.1167 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 1.5771 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -0.7328 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -1.5444 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 2.6385 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 2.0386 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3066 -2.1222 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5803 -2.4596 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2428 -1.5459 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.3668 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -2.0410 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 0.1402 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 3.0290 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 2.8801 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5039 3.7890 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7760 0.5686 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3927 0.1494 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -4.0900 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -0.0761 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 1.1388 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 2.0841 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 0.9899 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -1.3483 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
4.2 InChl
InChI=1S/C13H22O4/c1-9-6-11(16)7-12(3,8-14)13(9,17)5-4-10(2)15/h4-5,9-10,14-15,17H,6-8H2,1-3H3/b5-4+/t9-,10-,12-,13-/m1/s1
4.3 InChlKey
RLKZNMMKYFJAPM-UVJNOFBYSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)C[C@]([C@]1(/C=C/[C@@H](C)O)O)(C)CO
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
