3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
3.8340 1.2658 1.2127 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 2.2363 -0.6069 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9550 1.0433 -0.6446 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8081 1.0252 0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 0.4455 -1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 -3.3973 -0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3899 -2.7302 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 -1.2625 -0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8507 -1.0851 0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4744 -0.0212 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 -2.2978 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 -0.1152 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 0.2001 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3859 2.2773 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2527 -2.5188 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 1.1201 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -2.1461 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 3.0456 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 3.0435 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6589 2.0018 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2113 -2.1301 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 -1.3707 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -1.0097 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 0.1047 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 0.8823 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -3.2120 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -2.4440 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 -0.9894 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8628 -0.2416 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3028 -2.0546 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 4.0949 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2475 2.6744 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3785 3.0269 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 4.0200 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 2.4729 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8059 3.1991 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 1.2314 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 2.9114 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 1.6772 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 -4.1992 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 -2.0212 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 -2.2213 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
4.2 InChl
InChI=1S/C14H21F3O4/c1-5-6-10(12(20)21-13(2,3)4)9(11(18)19)7-8-14(15,16)17/h5,9-10H,1,6-8H2,2-4H3,(H,18,19)/t9-,10+/m1/s1
4.3 InChlKey
NDDBDYNXRIMOME-ZJUUUORDSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C(CC=C)C(CCC(F)(F)F)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)[C@@H](CC=C)[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
