3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
5.1984 0.1004 -2.6590 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4313 1.2053 -3.2590 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 -0.9690 -3.2818 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -2.0390 3.1564 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -3.3594 1.4381 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 -2.2771 2.0697 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0174 2.2442 0.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 2.0806 2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 0.0404 -0.9436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0754 1.2174 -0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 1.4086 1.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7137 2.0168 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 2.2085 1.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7128 2.9088 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 0.8007 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 0.6999 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 1.0824 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -0.5415 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9307 3.5600 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 0.0318 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 1.1207 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -1.0085 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 0.0805 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -0.9841 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0813 -1.7868 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9082 -0.4333 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 0.1060 -2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5731 -2.1473 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 -2.9401 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5854 -1.5868 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0106 -2.8401 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 0.5435 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 2.6277 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 1.3159 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 2.0633 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2714 3.6483 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 3.4479 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 1.4830 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 0.4767 -2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 3.8619 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 3.5566 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 4.3390 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 0.0183 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 1.9445 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 -1.7953 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 -1.8801 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3667 0.5372 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3116 -3.9161 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5604 -1.5091 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5381 -3.7382 0.1997 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 28 1 0 0 0 0
5 28 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 45 1 0 0 0 0
25 29 1 0 0 0 0
25 46 1 0 0 0 0
26 30 2 0 0 0 0
26 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-3-one
4.2 InChl
InChI=1S/C21H19F6NO3/c1-13(15-9-16(20(22,23)24)11-17(10-15)21(25,26)27)31-19-18(29)28(7-8-30-19)12-14-5-3-2-4-6-14/h2-6,9-11,13,19H,7-8,12H2,1H3/t13-,19-/m1/s1
4.3 InChlKey
KVPJNHLVRGUYGQ-BFUOFWGJSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(=O)N(CCO2)CC3=CC=CC=C3
4.5 lsomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2C(=O)N(CCO2)CC3=CC=CC=C3
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
