3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
8.3837 2.0531 -0.1053 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 0.3617 0.5953 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9902 -1.9700 -1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -0.7435 2.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -1.7250 -0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 0.0875 0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -0.4530 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9440 -1.3211 -1.6574 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 2.5635 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6147 -3.0154 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 3.6540 -1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 2.9439 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8011 1.1617 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 -4.2306 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7544 -3.6701 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 4.9224 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 4.4646 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 0.0823 -0.2915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8330 -1.3012 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 -0.3324 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 -0.2406 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 -0.5808 2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 0.1683 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -0.3439 2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 0.5430 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 -0.3798 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7083 -1.3496 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0508 0.6879 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8614 -2.5206 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 0.7522 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7241 -0.2682 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5096 2.6659 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -3.1516 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 3.4541 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 3.7430 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 2.4882 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5131 2.6478 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 0.9881 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 1.0730 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -5.1628 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8556 -4.1066 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1721 -3.1716 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4739 -4.2263 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 5.6026 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 5.4604 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 4.7674 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3252 4.9122 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 0.2391 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7704 -1.1080 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 0.3664 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -0.9810 3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -0.5417 3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 1.5231 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 0.6442 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 -1.2348 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 1.4854 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9532 -2.1911 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -3.1869 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 -3.1059 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7093 -0.2760 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 49 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 50 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 55 1 0 0 0 0
8 27 1 0 0 0 0
8 31 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[(5-chloro-2-methylpyridin-3-yl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C23H29ClN4O2S/c1-14-19(11-16(24)12-25-14)26-13-18-8-9-21(31-18)23(30)28-20(10-15-4-2-3-5-15)22(29)27-17-6-7-17/h8-9,11-12,15,17,20,26H,2-7,10,13H2,1H3,(H,27,29)(H,28,30)/t20-/m0/s1
4.3 InChlKey
IVDUVEGCMXCMSO-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=N1)Cl)NCC2=CC=C(S2)C(=O)NC(CC3CCCC3)C(=O)NC4CC4
4.5 lsomeric SMILES
CC1=C(C=C(C=N1)Cl)NCC2=CC=C(S2)C(=O)N[C@@H](CC3CCCC3)C(=O)NC4CC4
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
