3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
0.6724 1.9934 -1.3652 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 2.8645 -0.4285 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 1.2332 1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 -0.3750 0.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 -1.9358 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 1.3823 -0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 -0.4413 -0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 2.0015 1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0616 0.7327 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7230 -0.5223 -1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3185 0.5170 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 -1.7868 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 -0.7912 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 1.1442 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 -2.5042 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -1.5764 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 -4.0121 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 -2.3100 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 -2.4047 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 1.7827 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9262 -1.6124 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 0.2187 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 1.5949 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 2.4304 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 2.3767 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2500 1.5637 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4782 -0.6339 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -0.4606 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4882 1.3566 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1886 0.4875 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -1.7778 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -2.6592 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2357 -0.9413 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 -0.7508 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 -2.7871 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 1.3073 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4247 -4.6909 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -4.2345 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 -4.2384 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 -2.4336 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 -3.0333 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 -1.3031 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5259 -3.1417 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1377 -2.5695 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 -1.4082 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -2.4060 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3739 1.7778 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0326 1.6772 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 2.6033 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 14 2 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 35 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 20 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 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
24 25 2 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
4.3 InChlKey
OUSFTKFNBAZUKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3
4.5 lsomeric SMILES
-
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
