3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
0.0224 4.2213 0.5341 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 3.7686 0.8576 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 4.6399 -1.0314 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8577 -0.6994 -0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -0.7722 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0713 -0.0838 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 0.0283 -2.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9204 -3.1932 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5178 -3.4112 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -4.4979 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -2.2333 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 -0.7761 -0.6647 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2689 -0.0675 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5151 1.3737 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -0.7435 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -0.0411 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 2.3800 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 -0.6868 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 3.7634 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2381 -0.6446 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0307 0.5568 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 -1.9592 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 -0.0418 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 -0.0964 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 -1.3275 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 1.0844 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1472 -1.3781 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1558 1.0341 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7160 -0.1972 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6666 -3.2288 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 -2.9112 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 -3.5498 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 -5.3690 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 -4.7074 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -2.6064 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 -2.2595 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -0.2108 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 -0.6545 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4124 1.7382 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 1.3691 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 2.0576 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 2.4434 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2272 -1.5118 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1933 -0.6322 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 0.2428 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0274 0.7453 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 0.4914 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7329 1.4426 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0931 -2.1252 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8129 -2.8360 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -1.9456 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 -0.8916 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 0.8806 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 -2.2544 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5983 2.0496 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5829 -2.3367 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5983 1.9535 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5948 -0.2364 1.9399 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 23 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 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 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 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-O-benzyl 1-O-tert-butyl (2S,3R)-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanedioate
4.2 InChl
InChI=1S/C22H29F3O4/c1-21(2,3)29-20(27)18(13-15-9-10-15)17(11-12-22(23,24)25)19(26)28-14-16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3/t17-,18+/m1/s1
4.3 InChlKey
FOMPFMRYPHGRIE-MSOLQXFVSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)OCC2=CC=CC=C2
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
