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
0.2496 -5.2058 -1.1756 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5295 -2.3952 0.6853 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 -2.5952 -1.1471 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -2.9395 0.7729 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 3.9335 -0.7921 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 2.5069 -2.3094 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4964 2.7069 -0.4768 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 1.4464 -0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1763 0.4254 1.5643 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3070 2.1354 -1.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 0.2256 0.0520 N 0 0 1 0 0 0 0 0 0 0 0 0
6.1728 1.9721 -0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 -0.2347 0.2134 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3430 0.1173 -0.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 -0.2142 0.8017 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9870 0.9146 0.9011 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8812 0.8961 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 1.9813 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 -1.5650 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 1.0480 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 1.4432 1.7092 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5056 0.8910 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -2.7444 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 -1.6157 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 1.0373 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 1.6896 3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 -3.9744 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -2.8456 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 2.0078 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 -0.3083 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 -4.0250 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 1.6331 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9265 -0.6832 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3876 1.4980 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7248 0.2876 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 -2.1218 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 2.6710 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 -0.4425 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 1.7268 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 0.1364 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7618 1.3119 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1982 2.8378 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 2.3585 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8404 2.1002 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 0.6649 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 2.3953 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 -2.7188 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -0.7296 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 1.9898 3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 2.4702 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 0.7762 3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -4.8928 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7544 -2.8857 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8564 2.9341 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 3.0547 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 -1.0665 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 -0.0046 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0503 -0.5806 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 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 37 1 0 0 0 0
6 37 1 0 0 0 0
7 37 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 34 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 22 2 0 0 0 0
14 34 1 0 0 0 0
14 58 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
30 56 1 0 0 0 0
32 35 2 0 0 0 0
32 37 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
4.2 InChl
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19-,20+/m1/s1
4.3 InChlKey
ATALOFNDEOCMKK-BYYRLHKVSA-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=C(C=C4)F
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=C(C=C4)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
