3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 0 0 0 0 0 0999 V2000
-1.3608 -1.5567 0.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 0.3577 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1972 -1.7785 -0.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9389 1.6350 1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 0.3257 -0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 1.9151 -0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2495 1.9162 0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 1.0845 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4985 1.6172 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 2.4508 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 1.0672 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 -2.9655 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 1.1383 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 2.9745 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4493 -1.0676 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0843 1.8913 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1938 -0.3324 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 -3.7057 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1238 -3.2921 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 -3.3062 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7701 -1.0100 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 -1.3722 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3083 0.6821 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 1.3312 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 0.4692 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 1.9157 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8701 2.2299 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 0.7711 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 1.8395 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 3.3013 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 2.0704 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 0.5568 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2566 0.1198 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 1.6247 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 3.5933 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 3.5976 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 1.4021 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 2.9178 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 -3.2627 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 -3.7233 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -4.7572 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -3.0035 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 -2.7248 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3687 -4.3584 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 -3.3545 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 -2.5750 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4523 -4.2941 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1966 1.5703 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6866 -0.3371 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 -1.5099 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5059 -1.7685 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 -0.8928 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -2.0734 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5027 -1.9446 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4255 1.3553 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 1.3092 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2646 0.1687 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0148 2.3945 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9892 2.4644 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
6 48 1 0 0 0 0
7 16 1 0 0 0 0
7 58 1 0 0 0 0
7 59 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 33 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
16 37 1 0 0 0 0
16 38 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 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 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
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
4.2 InChl
InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-7-8-12-20(13-9-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)
4.3 InChlKey
AGIUPQUTLBAVDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCCN(CCCN)C(=O)OC(C)(C)C
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
