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
1.3492 -3.6752 1.7395 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2380 -2.7021 -2.1924 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -3.2696 -0.4660 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 -2.7417 -2.3308 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 2.7805 1.3477 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 0.8298 2.2643 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2520 1.3988 0.5385 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 3.3482 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 1.5567 -1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0572 -0.5192 -0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9340 0.9277 0.4463 N 0 0 2 0 0 0 0 0 0 0 0 0
-6.1116 0.0542 0.5391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 -1.4154 -0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9766 -1.5617 -0.9519 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 1.1112 1.0094 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7515 2.1047 0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5866 2.2400 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 3.1727 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -0.1797 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 0.0874 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 2.0647 -1.6228 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8668 -0.4561 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -0.3127 2.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 -1.2275 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 1.1873 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 2.1425 -3.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -1.4934 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 -2.4082 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 1.7128 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 -0.1488 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6578 -2.5412 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 0.9024 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -0.9593 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8685 -0.6517 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 -0.4337 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -2.3879 -1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9901 1.4635 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 1.5739 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 2.3258 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 2.7080 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 2.1376 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 2.8037 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 4.1582 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 -0.7833 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1859 0.6379 2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 3.0967 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 0.4973 3.0105 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5719 -1.1440 -0.5710 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4861 1.1775 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 2.4848 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0471 2.8388 -3.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 -1.5967 3.3241 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -3.2221 -0.2356 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4331 0.7996 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 2.7543 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 -0.5594 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8209 -1.0659 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 -2.2551 -1.6667 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
M ISO 4 47 2 48 2 52 2 53 2
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-(2,3,5,6-tetradeuterio-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/i2D,3D,4D,5D
4.3 InChlKey
ATALOFNDEOCMKK-NSVJKUEGSA-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
[2H]C1=C(C(=C(C(=C1[C@H]2[C@H](OCCN2CC3=NNC(=O)N3)O[C@H](C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)[2H])[2H])F)[2H]
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
