3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.0522 -3.4361 0.0077 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 -3.0918 -1.7657 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 -3.1230 -1.9135 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8458 2.7652 1.0998 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 0.9348 2.2449 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3028 1.2787 0.4710 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 3.2493 -0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 1.3197 -1.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0245 -0.5842 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 0.9150 0.3726 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.0780 0.0987 0.5462 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 -1.4921 -0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9561 -1.6851 -0.7405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 1.1473 0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6890 2.0203 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5227 2.2060 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 3.0202 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -0.1207 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 0.1938 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 1.7501 -1.7908 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8396 -0.4345 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9049 -1.2677 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 -0.1333 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 0.9227 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 1.6463 -3.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 -2.4276 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -1.2930 2.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 1.5325 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0292 -0.4517 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 -2.4401 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 0.7682 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -1.2159 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8391 -0.7010 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -0.6061 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 -2.6852 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 1.4205 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 1.7265 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 2.2946 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6896 2.7897 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 2.0574 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5430 2.5300 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1128 3.9977 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -0.6296 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1538 0.8477 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 2.8143 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 -1.2801 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 0.7546 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5568 0.6376 -3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 1.9238 -3.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 2.3105 -3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3115 -3.3189 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -1.3022 3.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3930 0.9151 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9168 2.6036 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 -0.9274 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2003 -3.3423 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -1.2020 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1412 -2.4566 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 36 1 0 0 0 0
5 36 1 0 0 0 0
6 36 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 33 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 21 2 0 0 0 0
13 33 1 0 0 0 0
13 58 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
4.2 InChl
InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19+,20-/m1/s1
4.3 InChlKey
YOBMIXIISZAQGF-CAYVGHNUSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=CC=C4
4.5 lsomeric SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=CC=C4
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
