3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-4.5140 4.1671 -3.1886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 3.6787 1.6662 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 3.7433 1.8467 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 2.4554 3.1536 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -1.2844 -1.8176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -2.9994 0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 -2.3703 -0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -0.1372 0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6947 -0.1136 4.8367 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4721 -1.3288 -0.6075 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4400 -2.3891 -0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8145 0.0654 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 -1.2755 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -3.8037 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 1.0941 -1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1958 -2.6027 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 -2.6835 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 -0.8864 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -1.6149 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 -2.8397 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 -3.5672 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8040 1.2541 -2.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5419 1.8844 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 -0.8368 2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -1.5650 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0559 -1.1761 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6609 2.2038 -3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 2.8343 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 2.9940 -2.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -0.2548 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 -0.4377 3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.5963 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 1.6348 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5980 1.7883 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 0.8840 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 2.8889 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 -1.6447 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 -2.1425 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0650 -0.0014 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 0.4404 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 -2.1609 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 -4.1163 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 -3.8779 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 -4.5274 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 -0.6202 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 -1.9195 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 -2.2183 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 -3.8827 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -2.6139 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 -4.5984 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 -3.5269 -3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -3.3128 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 0.6429 -3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 1.7905 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0853 -1.8288 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9681 -1.1421 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 2.3170 -4.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 3.4462 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1720 0.4622 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 2.3134 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 0.9529 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 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 30 1 0 0 0 0
6 17 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 30 2 0 0 0 0
8 35 1 0 0 0 0
9 31 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
18 24 2 0 0 0 0
18 45 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
23 28 2 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide
4.2 InChl
InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m1/s1
4.3 InChlKey
QLYKJCMUNUWAGO-HXOBKFHXSA-N
4.4 Canonical SMILES
CC(C(CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@H]([C@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)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
