3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.1020 0.3141 -1.6232 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -2.8063 1.2819 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -0.8651 -1.8358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 1.2947 -2.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 1.3630 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5495 1.2143 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 1.1144 -0.2217 N 0 0 2 0 0 0 0 0 0 0 0 0
0.1286 -0.8849 0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 -0.4191 0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 0.2601 0.8503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3450 0.7079 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 2.2093 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 2.2669 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 3.0548 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 0.3291 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -0.2011 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7953 0.6305 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 -1.4386 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -1.2040 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0499 0.2245 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -1.8444 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1982 -1.0129 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5398 -1.4469 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -1.1275 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 -2.4365 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9249 -0.5267 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9485 -1.3105 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1195 0.8420 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1668 -0.7259 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 1.4267 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3613 0.6428 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5526 0.3553 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2967 -0.7733 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 0.1599 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 0.4435 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 2.4352 2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 2.4968 3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 1.9305 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 2.9284 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1271 3.9341 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 3.4373 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 -1.6569 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 1.5988 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 -2.1055 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9048 0.8806 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1948 -2.8117 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1499 -0.5869 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4514 -2.0947 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0656 -1.9948 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 -3.1844 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 -2.3764 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 1.4730 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9176 -1.3915 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 2.4932 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8650 -0.4041 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2358 -0.0848 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4299 0.9755 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
5 15 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 42 1 0 0 0 0
9 19 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 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
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 50 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
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
4.2 InChl
InChI=1S/C23H25N3O4S2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27)/t21-/m1/s1
4.3 InChlKey
OXQNLLVUVDAEHC-OAQYLSRUSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC
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
