3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.6327 3.1806 -0.0205 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6311 1.2599 -1.7004 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 -0.6177 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 3.8349 -1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 3.9773 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 0.0318 -0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5935 0.7888 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -3.0117 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -4.2479 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 -3.5639 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 -4.9737 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0588 -4.5241 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -2.3657 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 -1.1032 0.0139 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4620 -0.0229 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 -0.5440 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 0.3867 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8757 0.5186 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 1.3779 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8570 1.5099 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 1.9397 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 0.6460 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 2.2865 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 1.7863 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7723 1.4499 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.2985 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 -4.8902 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -3.9939 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -4.1145 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8901 -2.7853 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 -4.6931 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -6.0596 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 -5.3714 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 -4.0117 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 -3.0870 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 -2.1272 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 -1.4170 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 -0.0440 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 0.1970 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 0.0298 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 1.6920 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 1.9293 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1750 1.7225 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9821 3.0115 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 1.6179 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8088 2.2999 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4636 1.6653 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 16 2 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 22 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)-N-(1,3-thiazol-2-yl)propanamide
4.2 InChl
InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1
4.3 InChlKey
NEQSWPCDHDQINX-MRXNPFEDSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(CC2CCCC2)C(=O)NC3=NC=CS3
4.5 lsomeric SMILES
CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CC2CCCC2)C(=O)NC3=NC=CS3
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
