3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
2.4848 -1.0596 1.1423 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9035 -1.2360 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 1.8443 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 2.1745 0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5579 0.6697 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8541 2.1943 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 -0.0455 -0.9089 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -0.8491 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -2.1473 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 -1.1406 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -1.9298 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 0.1351 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 -1.0255 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 0.0372 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3751 -0.1361 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 1.4519 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2807 1.0624 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 -0.2749 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2971 -0.2236 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 -2.7609 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 -2.7310 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3144 -1.7350 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -1.7554 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 -1.3607 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 -2.9048 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 0.7429 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 0.7149 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8112 -0.8308 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 -2.0243 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -0.1318 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0581 0.5896 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1030 -0.9823 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 2.7562 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1814 1.4269 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 17 2 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-oxoheptanoic acid
4.2 InChl
InChI=1S/C10H17NO5S/c11-7(9(13)14)6-17-5-3-1-2-4-8(12)10(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)/t7-/m0/s1
4.3 InChlKey
NPAOQOWXVDEARX-ZETCQYMHSA-N
4.4 Canonical SMILES
C(CCC(=O)C(=O)O)CCSCC(C(=O)O)N
4.5 lsomeric SMILES
C(CCC(=O)C(=O)O)CCSC[C@@H](C(=O)O)N
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
