3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.2440 2.7871 1.9084 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 1.3300 1.6309 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 -2.2199 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -2.9360 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1639 -0.0546 -1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7616 0.7875 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5404 -0.8067 0.6134 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1681 -0.4698 -0.1621 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9517 -1.1642 0.7717 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2121 0.5749 1.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6013 -0.2576 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 1.4342 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6254 -1.7889 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -1.0536 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 -1.4384 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 2.4526 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 1.1871 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 -1.5229 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 -1.0210 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 -0.7724 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 3.2241 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3338 1.9588 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8646 -1.1899 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 -0.6881 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -0.4306 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 2.9772 -2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4112 0.7986 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0413 -1.1798 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 2.0662 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1068 -2.5839 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0445 -2.2055 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 0.4847 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 -0.1489 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 -0.6289 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5936 0.4061 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -1.8428 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 -0.9954 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 4.0205 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 1.7662 -3.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 -1.2573 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -0.3814 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 3.5773 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9197 -2.1675 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 2.0087 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 2.8991 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 2.3023 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 -2.6695 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1193 -2.9908 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 -3.2142 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
19 24 2 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1
4.3 InChlKey
RZAMDGBOOPJHJQ-GHTZIAJQSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC=C(C=C2)C(=O)N3C(CSC3C4=CC=CC=C4Cl)C(=O)O
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=CC=C(C=C2)C(=O)N3[C@@H](CS[C@@H]3C4=CC=CC=C4Cl)C(=O)O
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
