3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-3.5213 0.6908 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 -0.0925 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4285 -3.0597 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 -1.2114 -0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 1.9350 0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 -1.4737 1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 0.0482 -0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 0.8128 -0.4917 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 -0.9524 -0.6597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8736 -0.3230 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 1.2234 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 1.8358 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -0.2365 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 0.9646 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -1.8265 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 0.4682 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -0.0152 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 -0.8800 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6222 1.6018 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 0.4781 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8799 0.0761 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5389 -1.2848 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4725 1.2211 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 -1.6145 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -1.0678 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 0.0810 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 0.9031 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 1.9842 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 2.2677 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 2.6414 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3223 -0.9532 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 -1.0036 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0240 -1.7490 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 2.5739 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2927 1.6263 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7123 1.5016 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 0.5911 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 -0.4335 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8746 1.3133 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8852 -0.1590 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 -0.6355 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 1.0637 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5968 -1.3000 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -2.1757 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 -1.3775 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 1.2987 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 2.1682 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5659 1.1653 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 -3.6390 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
4.2 InChl
InChI=1S/C15H26N2O6/c1-14(2,3)22-12(20)16-7-8-17(10(9-16)11(18)19)13(21)23-15(4,5)6/h10H,7-9H2,1-6H3,(H,18,19)/t10-/m0/s1
4.3 InChlKey
IIZGWFQKLVCLLA-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)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
