3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-5.0152 2.2313 -0.1518 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.2877 -1.7705 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 -2.4973 -0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0448 -0.2223 0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 1.1787 0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3524 1.5195 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 0.6642 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 1.0190 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 0.2127 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 -0.2842 0.4072 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6720 0.5581 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -0.1943 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1226 0.8289 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1734 0.2092 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 -0.4938 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7131 -0.1102 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9468 -1.6325 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8909 -0.7837 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2129 -0.4326 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 1.3588 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 2.5778 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 1.3730 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3980 -0.3976 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 0.7834 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3499 2.0879 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 0.8543 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 0.3906 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 -0.8579 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7538 -0.1853 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 1.6375 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 0.3379 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5811 -0.8322 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 0.0197 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 -1.2745 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1371 1.0717 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1494 0.5885 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1424 -0.0150 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 1.2943 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2455 -1.5797 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4219 -0.2522 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6972 -0.4003 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8387 0.9788 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9220 -0.4742 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7606 -1.8721 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3892 0.6475 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0408 -0.9237 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2266 -0.7600 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5997 -2.6501 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 48 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 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 13 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 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 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-2-undecyl-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/t13-,14?/m0/s1
4.3 InChlKey
FNBSOIBCKUUVJJ-LSLKUGRBSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC1NC(CS1)C(=O)O
4.5 lsomeric SMILES
CCCCCCCCCCCC1N[C@@H](CS1)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
