3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
5.3277 -0.2752 0.3817 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1420 -0.5196 -1.4370 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7765 -1.8051 0.2862 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 -1.4458 -0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1776 -1.0028 1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 3.4051 0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 2.8541 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 1.3895 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 1.9670 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 2.4303 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 1.7268 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 0.7542 0.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5999 1.1522 0.3941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6717 0.1553 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1927 -0.6514 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 2.5378 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 0.4380 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -2.8010 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0914 -0.5455 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1578 -3.5141 -1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 -2.7998 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 -3.4501 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6218 0.3881 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 1.3317 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 2.6574 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1478 3.4309 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 2.1089 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 1.7145 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 2.7519 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 0.7541 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 1.1854 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 0.1685 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 -0.8629 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 0.3867 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 1.4490 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 -3.4740 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 -4.5638 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -3.0208 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 -3.8041 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8287 -2.1195 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 -2.5147 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -4.5400 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4809 -3.1436 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 -3.2274 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 4.2899 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 15 2 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 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
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2S)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid
4.2 InChl
InChI=1S/C15H23F3O4/c1-14(2,3)22-13(21)11(8-9-4-5-9)10(12(19)20)6-7-15(16,17)18/h9-11H,4-8H2,1-3H3,(H,19,20)/t10-,11+/m1/s1
4.3 InChlKey
XJGWVNGFTHAOLY-MNOVXSKESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=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
