3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.2611 0.4439 -1.0868 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 2.1489 1.1155 F 0 0 0 0 0 0 0 0 0 0 0 0
6.9864 1.6762 1.5506 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3367 1.9287 -0.5156 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5265 -1.3424 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.9617 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0728 0.6997 0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 0.3088 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2580 -0.8887 0.7806 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9118 -0.5507 -1.6695 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -1.2396 0.6765 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3482 0.5782 0.7470 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1075 1.8506 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5733 2.2082 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1118 1.7912 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 -0.6453 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -0.0607 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6724 -0.0918 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 -0.3513 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9749 1.4307 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9948 -0.8103 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -0.5803 2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2545 -0.3762 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 -0.6211 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 -0.2524 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8668 -0.6582 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -1.4707 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -0.8308 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 -0.7857 -2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -2.5474 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1914 0.4635 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8366 2.6472 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1968 1.7546 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0957 1.6187 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6973 3.2666 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 1.4580 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 2.6046 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 1.0701 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7973 -0.6381 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 -1.8929 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3562 -0.4509 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2967 -0.4807 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 -1.6357 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 0.0004 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6452 -0.3021 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8170 -1.6850 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 -0.1898 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8102 -1.0345 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 -0.9451 -3.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 -3.1778 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 -3.1939 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 -2.1255 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
8 38 1 0 0 0 0
9 16 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 19 2 0 0 0 0
10 29 1 0 0 0 0
11 25 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
26 27 2 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
4.2 InChl
InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
4.3 InChlKey
STUWGJZDJHPWGZ-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
4.5 lsomeric SMILES
CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)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
