3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
3.0637 -0.1978 -0.9433 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 2.7473 -1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 -0.0592 -2.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -1.4529 -0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 -1.4083 -1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 -5.6715 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 -4.3828 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 1.7096 -0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 0.3217 -0.9917 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.9992 1.7157 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4155 -2.1366 0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5793 -0.0418 0.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1281 2.0015 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 1.0699 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 1.8697 -1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 1.6755 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3751 2.1910 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 3.1428 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 0.6458 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3556 3.0205 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0822 0.6287 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -1.2580 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 1.0573 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 -3.3766 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7908 0.8854 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 2.2207 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -3.7342 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3392 1.8769 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 3.2123 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 -4.5158 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8554 3.0404 1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 -6.7972 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1951 -0.2936 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4341 2.0717 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 0.6583 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 1.8675 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 1.1390 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4907 2.8655 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 2.4480 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 1.7797 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4471 3.1318 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 4.1148 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1639 -0.1583 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1340 0.4178 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0756 3.7899 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 3.2200 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 -0.3257 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 0.6852 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8159 1.6716 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -1.9367 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 -3.2334 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 -0.0126 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 2.3774 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 -4.6298 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -2.9151 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 -3.9298 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 1.7431 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2245 4.1186 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 3.8125 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -6.5869 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 -7.0486 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7724 -7.6483 -0.6036 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 9 1 0 0 0 0
1 23 1 0 0 0 0
2 17 2 0 0 0 0
5 22 2 0 0 0 0
6 30 1 0 0 0 0
6 32 1 0 0 0 0
7 30 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 49 1 0 0 0 0
11 22 1 0 0 0 0
11 24 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 31 2 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[[(2S)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
4.2 InChl
InChI=1S/C21H30N4O6S/c1-15(21(28)31-2)23-19(26)18-14-24(20(27)16-8-10-22-11-9-16)12-13-25(18)32(29,30)17-6-4-3-5-7-17/h3-7,15-16,18,22H,8-14H2,1-2H3,(H,23,26)/t15-,18+/m1/s1
4.3 InChlKey
UIBHYQQKGKAZNK-QAPCUYQASA-N
4.4 Canonical SMILES
C[C@H](C(=O)OC)NC(=O)[C@@H]1CN(CCN1S(=O)(=O)C2=CC=CC=C2)C(=O)C3CCNCC3
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
