3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
5.3139 -1.7471 0.9962 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 -1.4056 0.1434 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4726 0.8176 1.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 1.5246 -0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 -0.4135 -0.3505 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 -0.5257 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2871 1.5658 0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 0.2292 -0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 1.0888 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6094 0.2471 -0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5357 -0.8765 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0240 -2.0880 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5197 -1.8656 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0934 0.8991 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 0.2940 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6191 0.2852 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3236 -0.2940 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4254 1.6035 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4305 -0.7028 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6012 0.6719 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6604 -0.1323 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 -0.5708 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -0.2413 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1996 1.0243 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -1.6868 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9491 2.2988 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 1.0117 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 -1.0558 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5994 -0.6974 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4362 -2.0801 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2935 -3.0389 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0656 -2.2704 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -2.3004 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 -1.5316 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7733 1.6270 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7176 2.0396 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3848 2.0199 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8199 1.4211 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9135 2.3662 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3403 -0.2301 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7375 -1.6011 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8300 -1.0244 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5167 1.1372 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1206 1.3789 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 -0.2062 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -2.4516 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 2.4035 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 3.1535 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 2.3607 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 17 2 0 0 0 0
8 22 1 0 0 0 0
9 21 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 24 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
4.2 InChl
InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1
4.3 InChlKey
HBPXWEPKNBHKAX-NSHDSACASA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CSC(=N3)C(C)(C)C
4.5 lsomeric SMILES
CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CSC(=N3)C(C)(C)C
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
