3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.9314 2.1166 -2.3011 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 1.4281 -1.5902 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 1.0166 1.7146 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8490 -0.3776 1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 -2.0487 -1.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 1.0051 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -3.0009 -0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4495 -3.7711 -1.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5934 -1.3405 1.5824 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 0.2700 0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9052 1.6606 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5271 -0.6594 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 0.4730 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 2.6484 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 1.5353 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 1.0488 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 0.0807 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 1.0576 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 1.2324 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 0.2646 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -2.5144 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5546 1.6250 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6943 0.8404 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 0.5513 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -4.0227 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 -0.5108 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1237 1.1230 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1424 -1.0015 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 0.6324 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3445 -0.4298 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5855 -0.9323 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 2.1424 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4901 -0.8679 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -0.2456 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 2.2428 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9812 2.8888 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4599 3.5916 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 -0.5847 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -0.3695 2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0161 1.6803 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 -0.0402 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 -1.9159 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 1.7703 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 -4.9809 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -0.9755 0.9437 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1569 1.9632 -1.4023 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1336 -1.8306 1.7980 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2641 1.0907 -0.5576 H 1 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 25 2 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 31 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
M ISO 4 45 2 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,5,6-tetradeuterio-4-[2-[(2R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
4.2 InChl
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22?/m0/s1/i2D,3D,4D,5D
4.3 InChlKey
OPAHEYNNJWPQPX-TWYZKROBSA-N
4.4 Canonical SMILES
CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])C2=CSC(=N2)[C@H](C)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)[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
