3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.0068 0.3355 -1.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 0.1529 0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3224 -1.2152 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 -1.2160 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 0.1118 -0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9519 1.3553 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4193 -1.0611 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 1.4763 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 0.1818 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 -1.5818 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 -2.4261 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 0.0189 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 2.6814 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3279 0.0533 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 -0.0402 0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5409 1.1731 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 1.2461 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 -1.0072 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 -1.9272 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 2.2563 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 1.7576 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -1.8021 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -2.4800 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 -0.7875 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -2.6438 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 -2.2509 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9509 -3.3308 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -0.0591 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0432 2.8666 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 2.6956 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 3.5220 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 0.3992 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3160 0.1323 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 -0.1383 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 1.2511 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 2.1012 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 1.0838 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2023 -1.2713 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 32 1 0 0 0 0
2 9 2 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
10 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
12 14 2 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 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
4.2 InChl
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10-,13-/m1/s1
4.3 InChlKey
IHDJYDVWNNFPHR-CHESLIBASA-N
4.4 Canonical SMILES
CC1CC(=O)CC(C1(C=CC(C)O)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
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
