3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
4.5360 1.4858 2.5491 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 1.6388 -1.6524 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0378 1.1638 0.3954 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 -1.6837 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 2.4759 -2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 1.2776 -2.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5493 -0.2852 -2.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 0.3406 -0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 2.3205 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 -1.3179 0.1773 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2388 0.3370 2.7765 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6187 0.7286 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7818 0.3983 -0.9899 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1227 -0.5125 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8027 1.6385 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5565 -0.4564 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 -0.0842 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 -0.0310 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 0.3709 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 -1.2853 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 0.1406 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5396 1.5227 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 1.1496 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 -1.0321 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 -0.0059 2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -2.2125 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0226 0.1329 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -2.5753 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 1.0943 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8750 -2.2203 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6248 -1.0476 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -3.4664 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9716 1.2811 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 1.3425 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2918 -1.1248 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7146 -0.2205 1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7566 -1.1374 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2902 1.9923 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4697 2.5200 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5615 1.1194 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 -0.4209 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3223 0.3035 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5705 1.3516 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8814 1.4741 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 2.9191 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -1.0387 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -0.6094 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6233 1.0361 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 -2.7828 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 -3.3997 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2760 -2.5712 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3557 -3.1324 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6767 -1.0531 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1808 -3.4917 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 -3.5331 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 -4.3548 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
7 13 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 43 1 0 0 0 0
9 22 1 0 0 0 0
9 45 1 0 0 0 0
10 17 2 0 0 0 0
10 20 1 0 0 0 0
11 25 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 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
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
21 24 1 0 0 0 0
21 27 2 0 0 0 0
22 23 1 0 0 0 0
22 29 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
30 31 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-N-[5-[6-chloro-5-[(3-methylphenyl)sulfonylamino]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
4.2 InChl
InChI=1S/C21H24ClN5O3S2/c1-11(2)17(23)20(28)26-21-25-13(4)18(31-21)14-9-16(19(22)24-10-14)27-32(29,30)15-7-5-6-12(3)8-15/h5-11,17,27H,23H2,1-4H3,(H,25,26,28)/t17-/m0/s1
4.3 InChlKey
PIBKKQFQADCDAW-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)S(=O)(=O)NC2=C(N=CC(=C2)C3=C(N=C(S3)NC(=O)C(C(C)C)N)C)Cl
4.5 lsomeric SMILES
CC1=CC(=CC=C1)S(=O)(=O)NC2=C(N=CC(=C2)C3=C(N=C(S3)NC(=O)[C@H](C(C)C)N)C)Cl
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
