3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
1.4592 0.9385 -3.7886 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 -0.8045 -4.7829 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 -1.0510 -3.0237 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 1.9046 0.5338 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5021 0.0780 1.1746 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7314 0.2418 -0.8522 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -3.7287 1.6579 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 -3.9116 -0.0197 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 -4.0639 2.0132 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5822 -1.0371 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 3.4511 0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -2.0048 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4188 3.2823 -0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 -0.0843 -0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0455 1.7150 1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7557 0.9496 0.9607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2291 0.9283 0.8741 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4688 1.7747 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 0.3900 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5709 -0.1007 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 1.9307 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 0.3052 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 1.2674 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 -0.6137 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0684 2.8850 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -1.1074 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 -0.2176 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 -0.6684 -3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 2.8549 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 0.3400 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 -0.2808 -3.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -1.0359 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 0.8546 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6730 -1.8973 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 -0.0068 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5789 -2.0649 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9026 -1.3827 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 4.6214 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4439 0.5437 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -3.3686 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4701 -1.8261 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 0.4088 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 0.0650 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 2.6237 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 2.2051 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 1.3918 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 2.4956 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7791 0.6288 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 2.1369 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 0.7926 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6045 -0.9420 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2438 3.6012 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9878 3.4690 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1359 2.3469 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6497 -1.0644 -4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -1.4320 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 1.9226 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0909 -3.0416 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1782 -2.0388 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6845 -2.0541 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 4.9832 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 5.4038 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 4.3752 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2454 -2.5941 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9497 -0.8438 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8818 -1.8306 3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 39 1 0 0 0 0
5 39 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
8 40 1 0 0 0 0
9 40 1 0 0 0 0
10 26 1 0 0 0 0
10 36 1 0 0 0 0
11 29 1 0 0 0 0
11 38 1 0 0 0 0
12 26 2 0 0 0 0
13 29 2 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 27 2 0 0 0 0
22 48 1 0 0 0 0
23 30 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 55 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 37 2 0 0 0 0
34 40 1 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
36 41 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
4.2 InChl
InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
4.3 InChlKey
CMSGWTNRGKRWGS-NQIIRXRSSA-N
4.4 Canonical SMILES
CCC1CC(C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
4.5 lsomeric SMILES
CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
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
