3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-3.3286 0.4513 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3391 0.4103 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3894 -1.5298 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 -1.6640 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 -0.5668 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 -0.8476 -0.3845 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 2.1592 1.7565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 0.6127 -0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6554 0.1987 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5628 -1.6436 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -2.0325 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -0.6231 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 -0.7731 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 0.4710 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 0.5677 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 1.4783 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 0.4751 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2596 -0.7672 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1987 1.7436 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 0.4840 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 -0.5423 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 1.9383 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 1.2031 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -0.2345 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 1.0675 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 -2.5209 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2343 -1.2753 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 -2.7607 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3112 -2.4966 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 -0.4969 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 1.1758 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3073 0.7845 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6925 -0.9235 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -1.6966 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3160 -0.6506 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 1.8310 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8018 2.6320 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 1.7659 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9564 0.8719 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9276 -0.5275 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2192 1.0794 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5621 -0.2927 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -0.6767 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4586 -1.5180 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 2.0175 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 2.1343 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 2.7334 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 16 3 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ditert-butyl (2R)-2-cyanopiperazine-1,4-dicarboxylate
4.2 InChl
InChI=1S/C15H25N3O4/c1-14(2,3)21-12(19)17-7-8-18(11(9-16)10-17)13(20)22-15(4,5)6/h11H,7-8,10H2,1-6H3/t11-/m0/s1
4.3 InChlKey
KSXCMLBJAMFZEZ-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(C(C1)C#N)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCN([C@H](C1)C#N)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
