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
3.4664 0.2311 -0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 -0.7115 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -1.6904 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 1.3284 -0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -0.3876 0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 -0.1746 -0.6816 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 2.5956 1.5155 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 0.8942 -0.4321 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4282 0.6870 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 -1.2827 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9094 -1.4734 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6466 -0.6981 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 0.2367 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 -0.0109 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 -0.3652 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 1.8465 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 -1.3500 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 1.1286 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2498 -0.0355 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6107 -1.5523 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5249 -0.0898 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 0.8738 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 1.3376 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8736 1.6460 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 0.1765 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0538 -0.8292 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -2.2543 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 -2.0186 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6837 -2.0655 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2650 -1.4324 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 -1.4476 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -2.2282 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 1.0145 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2890 1.1782 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3294 2.0953 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3354 0.0620 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 -0.9546 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 0.7947 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6760 -1.3625 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 -2.4542 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 -1.7829 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6200 -0.1136 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2099 -0.8469 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2761 0.8873 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0214 1.0030 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 1.8133 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 0.7816 1.9669 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 (2S)-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-/m1/s1
4.3 InChlKey
KSXCMLBJAMFZEZ-LLVKDONJSA-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
