3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-3.6941 -1.6560 -0.2463 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 2.8018 0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7551 -2.3854 -1.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 -0.7566 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3948 2.2074 -1.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 1.5040 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 -0.8211 -0.1699 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3904 0.2613 0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 -1.7705 0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8115 0.9762 0.8256 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0261 0.0717 1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 -1.6540 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -0.7439 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0641 2.0513 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6482 0.6582 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 -2.8255 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.0263 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.5767 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -1.1350 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 3.8700 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 -0.0482 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 -1.2088 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 1.4858 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 -0.5437 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 0.6683 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 -2.3207 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 -2.2602 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 -1.3609 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 -0.2088 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 -3.4067 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6206 -3.5068 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 -2.3084 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 1.4882 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 -1.6089 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3527 4.3890 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 3.4729 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 4.5798 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 0.3604 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9158 -1.7344 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 19 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 14 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 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-4-methylsulfonyl-1-(pyridine-3-carbonyl)piperazine-2-carboxylate
4.2 InChl
InChI=1S/C13H17N3O5S/c1-21-13(18)11-9-15(22(2,19)20)6-7-16(11)12(17)10-4-3-5-14-8-10/h3-5,8,11H,6-7,9H2,1-2H3/t11-/m1/s1
4.3 InChlKey
IDKZXQLUACGXRP-LLVKDONJSA-N
4.4 Canonical SMILES
COC(=O)[C@H]1CN(CCN1C(=O)C2=CN=CC=C2)S(=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
