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
0.3216 0.4929 -1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -0.2064 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9722 1.7568 0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -1.8603 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 -1.2050 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 0.2104 -0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3413 1.3468 0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5537 -1.1850 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 1.3326 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 -0.0400 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 -2.3143 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 -1.6293 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 0.2485 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 2.7520 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 0.4271 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 0.4652 0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3390 -0.5922 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 1.1946 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -1.0952 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -2.1207 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 2.0312 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7755 1.6461 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -2.4365 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8479 -3.2826 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -2.0944 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 -1.7585 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 -0.9089 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7534 -2.5919 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 0.1378 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 2.9850 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 2.8567 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 3.5128 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 0.4752 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 0.5558 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3836 0.3276 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -0.6576 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 -0.3448 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4037 2.4112 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -2.4979 -0.1098 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 10 2 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 17 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 11 1 0 0 0 0
5 12 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 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 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 15 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 34 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
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexan-1-one
4.2 InChl
InChI=1S/C13H22O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-5,9-10,14-15,17H,6-8H2,1-3H3/b5-4+/t9-,10?,13-/m1/s1
4.3 InChlKey
NPIIJTPCHBVBJO-GKKQKQIKSA-N
4.4 Canonical SMILES
CC1CC(=O)CC(C1(C=CC(CO)O)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)CC([C@]1(/C=C/C(CO)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
