3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-0.0277 0.3275 1.9525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 -0.8176 -1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 1.7304 -0.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 -1.8987 -0.2915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 1.2130 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 0.0872 0.6241 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1945 0.8699 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 -1.3042 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 1.3673 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 2.5994 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 0.1216 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 -0.5244 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 -1.5708 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 -2.4115 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9987 0.3782 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 0.4107 -0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2741 -0.5780 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 1.5787 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4997 0.9375 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 1.7018 2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 0.4320 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3298 2.1128 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 2.9206 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5712 3.3658 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 2.6193 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 -0.0773 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -2.5644 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 1.2675 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5165 -2.2049 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -3.3805 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 -2.5144 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 0.5861 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 0.1929 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1479 -0.5298 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 -0.3463 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 1.7536 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -2.4915 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 28 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 20 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
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 27 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 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C13H20O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-6,10,14-15,17H,7-8H2,1-3H3/b5-4+/t10-,13+/m0/s1
4.3 InChlKey
CNLCQYMRNGWEJB-OERKHBLVSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C1(C=CC(CO)O)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](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
