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
0.9412 2.2687 -2.2176 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 1.6267 -1.5995 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 -0.1737 3.2989 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -0.3842 1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1875 -1.9068 -1.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 1.0180 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -2.9076 -0.5982 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5602 -3.5966 -1.3898 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4901 -1.5495 1.5473 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 0.3363 0.0096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9291 1.7289 -0.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5807 -0.5202 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 0.5404 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 2.6478 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 1.6056 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 1.1828 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.0824 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 1.0922 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 0.2663 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3314 1.3669 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -2.3244 -1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 1.7329 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 0.9087 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8772 0.5347 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 -3.9074 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 -0.5778 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0946 1.1068 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 -1.1183 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2907 0.5664 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 -0.5462 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4949 -1.0998 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 2.2669 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 -0.7309 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0812 -0.0471 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4789 2.1826 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 2.8905 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4608 3.5952 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 -0.5879 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 -0.4207 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0342 1.8669 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 -1.6820 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 1.9087 -2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7811 1.0518 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 -4.8934 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -1.0438 0.8664 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1516 1.9846 -1.2805 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0196 -1.9864 1.6944 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2319 1.0256 -0.4635 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 19 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 20 1 0 0 0 0
17 19 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 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 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,3R)-3-(2,5-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)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1/i2D,3D,4D,5D
4.3 InChlKey
DDFOUSQFMYRUQK-KUXFOAEVSA-N
4.4 Canonical SMILES
CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=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=CC(=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
