3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
5.3676 -3.4379 0.0154 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1419 -2.1931 0.0947 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9995 -2.3369 -1.7500 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 -0.5705 -0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5683 2.0529 -0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 2.0872 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 1.5362 0.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 0.0696 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 -2.2111 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9181 -2.5334 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1342 -0.8127 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 0.7832 -1.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3772 0.6560 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4508 -3.9140 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 0.6874 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 2.0613 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 1.4613 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 2.6699 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3399 2.0785 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 1.4698 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 2.6785 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 1.0296 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -1.0698 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7458 1.0105 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5502 -0.0628 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7122 -0.9577 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 -2.2317 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 -2.9460 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8321 -2.2945 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6899 -1.7865 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7164 -2.4851 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8967 -0.0673 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8959 -0.7313 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 -0.0360 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6949 -3.9833 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3602 -4.1248 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7145 -4.6893 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2732 1.4644 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 0.8395 -3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -0.2845 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7590 0.9917 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4970 3.1383 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 1.0032 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 3.1554 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 1.8041 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5776 -0.0987 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 -1.7130 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 13 2 0 0 0 0
8 22 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butyl (2R)-2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
4.3 InChlKey
VAIZTNZGPYBOGF-CYBMUJFWSA-N
4.4 Canonical SMILES
CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
4.5 lsomeric SMILES
CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
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
