3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
4.4126 0.4957 1.0284 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 2.2151 -2.4231 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7507 1.1693 -3.4247 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1599 2.3638 -1.6615 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 0.7976 -3.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -2.9531 1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 -0.4865 -1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7097 -2.2878 -0.4184 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 0.7636 0.1713 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8849 -0.1149 -0.7874 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 -1.5217 -0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 -0.7476 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8716 -0.7369 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -0.3867 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0753 -2.1869 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 0.5595 -2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 0.9093 -3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1401 0.1810 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 1.5177 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 1.4967 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 -2.6691 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 2.2742 1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -2.7511 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2484 3.4501 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 1.8342 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 -1.9651 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6174 -3.6143 2.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 -2.0421 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 -3.6914 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 4.1862 3.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 2.5701 2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -2.9054 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 3.7462 2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 -1.2330 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 0.2963 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 1.4672 -2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6039 -0.9383 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9822 -1.5564 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5774 -1.1949 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4619 -0.2841 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 -2.5046 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -2.8987 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2295 0.4807 -2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 1.4243 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 1.7722 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 1.1058 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -2.1833 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6928 1.9839 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 -1.2707 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 3.8352 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 0.9216 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -4.2378 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3664 -4.3631 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 5.1041 3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 2.2273 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9357 -2.9846 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 4.3197 3.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 34 1 0 0 0 0
10 35 2 0 0 0 0
11 34 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 37 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
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 30 1 0 0 0 0
24 50 1 0 0 0 0
25 31 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
28 34 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
35 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
4.2 InChl
InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
4.3 InChlKey
HORXBWNTEDOVKN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1(CNC(=O)C2=CC=CC(=C2)C3=NOC(=N3)C(F)(F)F)C4=NC(=CS4)C5=CC=CC=C5
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
