3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
2.5624 -1.4951 -1.0396 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 2.4343 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 2.6762 1.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 -3.1226 -0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -4.0012 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 0.1955 1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 0.0961 1.0873 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 -0.6343 0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 0.1902 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5022 0.5181 0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0364 -1.2887 0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5559 -1.5950 0.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2460 1.0906 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 0.1574 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6938 1.9798 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 -3.0190 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 0.1924 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 1.1082 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 0.9232 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 0.0020 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 1.6760 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2679 -0.1696 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 1.5042 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 0.5813 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.0051 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 -1.9757 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 0.1521 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -1.5447 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 1.1961 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 2.1016 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 0.7123 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 1.1600 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3512 -0.4331 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -0.2805 -2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1319 -0.6112 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 3.3928 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 2.1396 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 0.9869 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -4.0567 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 -0.5894 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7316 2.3959 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 -0.8886 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 2.0884 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1717 0.4474 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
4.3 InChlKey
HCYWNSXLUZRKJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(NC(S1)C(C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C
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
