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
-3.7330 1.1616 -1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 -1.4653 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 0.5819 -0.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -1.2257 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -0.2575 0.6759 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6308 -0.4051 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 -0.7540 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0502 1.1963 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 -1.2651 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 -2.6726 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9010 0.0093 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 0.7138 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0778 1.6359 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 -0.0943 -0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2941 2.1400 1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3044 0.7007 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3057 -0.5198 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 0.1870 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -1.4375 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8249 -0.9049 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -1.3321 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 -1.9300 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 -0.2811 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3321 -1.6393 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 -2.9891 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 -3.3713 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -2.8046 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 1.0395 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 -0.6267 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 2.6766 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9253 0.2645 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 2.9299 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 2.6324 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 1.6294 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 0.3102 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 1.7616 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8289 -1.9327 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1534 1.0995 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 16 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 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 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
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
4.2 InChl
InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3/t10-,12-/m0/s1
4.3 InChlKey
RZMRKQQJGBTKOK-JQWIXIFHSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC([C@H]1CC[C@@H](CO)O)(C)C
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
