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
0.1176 0.0081 -1.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 1.4498 1.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 0.0969 0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 -1.1944 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 -1.3230 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1446 -0.0221 -0.2763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9232 1.3069 0.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3788 -1.2215 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2876 1.3164 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 0.0786 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1726 -1.5966 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 -2.5929 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1463 2.5664 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -0.0505 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 0.0012 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 -0.0266 0.4599 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5320 1.2033 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 -2.0686 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -1.3392 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 1.4151 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 2.1971 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 0.1096 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 -1.8271 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6248 -0.7677 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -2.4669 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9099 -3.4867 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -2.5194 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -2.7646 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 2.6802 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7326 3.4715 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 2.5554 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 -0.0824 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.0507 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6757 2.2807 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2091 -0.6864 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 0.0479 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 -0.0931 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 1.2527 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5051 1.1619 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0259 2.1259 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 -1.2078 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 3 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R)-1-(3-hydroxybut-1-enyl)-2,6,6-trimethylcyclohexane-1,2,4-triol
4.2 InChl
InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/t9?,10?,12-,13-/m1/s1
4.3 InChlKey
CTCKPFXFWVNGLG-IOCWDNCASA-N
4.4 Canonical SMILES
CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)O
4.5 lsomeric SMILES
CC(C=C[C@@]1([C@](CC(CC1(C)C)O)(C)O)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
