3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-6.8378 -2.2789 0.0206 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9602 -1.1587 1.4965 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 -2.4239 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4417 2.0231 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1840 1.0899 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 1.6449 -1.1799 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4631 -0.1566 -0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 -0.0900 -0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -2.3080 -1.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 0.4810 -1.3989 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 2.6465 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 -1.1707 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 -0.2696 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 1.8165 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -1.1047 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8155 1.1781 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.0846 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6796 -1.3282 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 0.9203 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1758 1.7917 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 0.7575 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -0.5883 1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7788 0.0207 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 -3.0438 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2386 1.1965 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7493 1.4730 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4066 0.2829 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 2.0730 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8845 -2.0104 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 3.0641 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -4.4436 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 1.3738 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 2.8901 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 1.1712 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2328 -1.5107 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -1.0631 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8416 1.6612 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4659 2.1424 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8532 0.0348 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.6446 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 -2.2757 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 -1.3610 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 -2.9318 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3715 2.8911 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6930 3.4685 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8454 3.8312 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 -4.8563 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 -5.0578 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -4.5179 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 23 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 36 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 24 2 0 0 0 0
10 21 2 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 19 1 0 0 0 0
13 22 2 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 23 1 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 29 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 26 1 0 0 0 0
20 30 1 0 0 0 0
21 28 1 0 0 0 0
22 27 1 0 0 0 0
22 35 1 0 0 0 0
24 31 1 0 0 0 0
25 37 1 0 0 0 0
26 27 2 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29)
4.3 InChlKey
PBTWPEDVIMHJEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=C(N=C(O2)C)C(=O)NC3=NN(N=C3)CC4=NC(=CO4)C(C)(F)F
4.5 lsomeric SMILES
-
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
