3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
3.6200 0.1261 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 -1.7589 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -1.6338 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -0.4607 -1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 1.6024 -0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5902 4.2344 0.3678 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4215 0.5704 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 -0.7617 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3774 2.6838 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 1.7848 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 4.0272 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 3.1536 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 0.4324 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7215 -0.7881 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6815 -2.0660 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5046 -1.7643 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7838 -1.5291 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9917 0.0306 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 -0.4326 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 -0.7637 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 -2.7567 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -2.9971 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -0.9327 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1603 2.6779 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 2.5443 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 1.0136 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 1.7109 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 4.0893 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 4.8341 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 3.3166 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 3.1833 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 5.1259 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 1.5159 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4352 -2.2967 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 -2.5415 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 -1.2346 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7592 -2.0155 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 -0.8377 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0440 -2.3253 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -0.6030 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1245 0.7645 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9289 0.6015 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5342 -0.9787 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4464 -0.1327 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 -0.1573 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9217 -3.2610 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 -3.5130 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9840 -2.0837 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 -3.2767 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4181 -3.9129 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -2.5228 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 23 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 13 2 3 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 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
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 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
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate
4.2 InChl
InChI=1S/C15H28N4O4/c1-14(2,3)22-12(20)17-11(19-9-7-16-8-10-19)18-13(21)23-15(4,5)6/h16H,7-10H2,1-6H3,(H,17,18,20,21)
4.3 InChlKey
CKYQABRWQRJLCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)N1CCNCC1
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
