3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
1.7507 2.4690 2.0366 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9488 1.4160 -1.8686 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 -0.3399 -1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 -1.9934 0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 2.6596 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 -1.9366 0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7232 -2.0789 -1.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 0.7284 1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 -3.0340 -0.7275 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2315 -4.3053 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 -4.6899 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -3.5168 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6028 -2.2656 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 -3.2840 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 -0.6410 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9793 0.4712 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 -1.5184 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 1.3094 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 -0.2777 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 1.7600 2.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 1.3372 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 0.6951 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4486 -0.0575 -2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 1.8361 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 2.3297 3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 0.2310 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 2.4700 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 0.8453 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 1.1027 -2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 2.0831 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6038 2.0506 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4010 0.2576 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 2.4966 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7752 1.3904 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8376 -2.7195 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 -4.1331 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9397 -5.1398 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 -5.5491 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 -4.9997 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2058 -3.7814 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 -3.3059 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4613 -2.4041 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -1.4442 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 -3.7010 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -4.0052 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -1.6273 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 -0.7915 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1959 2.4080 4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 3.3244 3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5763 1.6935 3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9068 -0.6598 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0562 3.3405 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 0.1680 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 1.2440 -3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 2.9846 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 2.5902 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0620 -0.6032 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 3.3775 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 46 1 0 0 0 0
8 16 1 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
23 29 2 0 0 0 0
23 47 1 0 0 0 0
24 30 2 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 32 1 0 0 0 0
26 51 1 0 0 0 0
27 33 2 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 34 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide
4.2 InChl
InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
4.3 InChlKey
ZJXIUGNEAIHSBI-IBGZPJMESA-N
4.4 Canonical SMILES
CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCCC3CNC(=O)C4=C5C=COC5=CC=C4
4.5 lsomeric SMILES
CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C5C=COC5=CC=C4
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
