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
1.3792 0.8960 0.6213 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 -0.1871 0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 0.1051 -1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -2.5893 -1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8241 3.2775 -0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8868 -0.7290 -0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 -1.6605 0.7793 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6690 -2.8989 0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1655 1.2700 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 -0.1152 0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4960 -0.5915 -0.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3470 2.3303 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 1.7891 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 -1.8162 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1276 -0.0492 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 -2.0639 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7636 -1.8032 0.7111 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3149 -0.4448 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5555 0.5124 1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 -0.1511 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 1.7631 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 1.0997 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3298 2.0568 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 -0.7801 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 -0.4412 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -0.2115 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 2.5940 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9804 2.0022 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 3.2580 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 1.0579 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 2.0085 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 2.7161 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 -1.9964 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0952 -2.7109 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 -1.2177 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 -1.8513 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9668 -0.1461 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 -2.7860 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 -3.7834 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3518 0.2983 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 -0.8832 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2479 2.5049 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 1.3160 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9485 3.3075 -1.6802 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 37 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-2-[[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C15H21N3O4S/c1-15(2)12(14(21)22)18-10(23-15)7-17-13(20)11(16)8-3-5-9(19)6-4-8/h3-6,10-12,18-19H,7,16H2,1-2H3,(H,17,20)(H,21,22)/t10?,11-,12+/m1/s1
4.3 InChlKey
HLJHSXSJKLJNKE-SAIIYOCFSA-N
4.4 Canonical SMILES
CC1(C(NC(S1)CNC(=O)C(C2=CC=C(C=C2)O)N)C(=O)O)C
4.5 lsomeric SMILES
CC1([C@@H](NC(S1)CNC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C
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
