3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.3338 -0.5149 -1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 2.3063 -1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 0.5111 -2.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2497 0.4989 -0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6821 -2.0906 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 2.2895 1.4237 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1287 -1.0246 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5293 -2.9886 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 -0.1505 0.6199 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7328 -0.6288 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 0.1103 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8838 -1.5817 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0342 0.1241 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 -2.1349 2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -0.9230 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -1.5778 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3160 0.6899 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2015 0.8354 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 -1.2083 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 1.0595 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 -3.4908 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7846 -2.2358 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 -4.1757 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4564 1.5066 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 1.2007 2.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 1.4033 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 1.6315 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 2.1097 3.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 2.7154 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 2.6204 2.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9939 2.2298 -3.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 0.8837 -3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 -0.8713 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4064 -2.4838 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9080 -0.8377 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9189 -1.8457 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1475 0.9348 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6273 0.5430 2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0418 -0.2434 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1724 -2.4067 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 -3.0510 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6335 -1.7948 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 -2.3257 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 -2.6110 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9644 1.4668 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 -1.9566 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 2.0887 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -4.2530 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -3.9445 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -2.6996 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -2.9168 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -1.7820 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 -1.4354 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 -4.8783 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 -4.7259 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 -3.8396 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0168 0.7851 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 1.1775 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 2.4093 4.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 3.7304 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 3.3328 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5637 2.7906 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 0.0942 -3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 2 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 30 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 26 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 2 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
4.2 InChl
InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1
4.3 InChlKey
JXGIYKRRPGCLFV-JOCHJYFZSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
4.5 lsomeric SMILES
CC(C)(C)C1=CC=C(C=C1)N([C@H](C2=CN=CC=C2)C(=O)NC(C)(C)C)C(=O)C3=CC=CO3
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
