3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
2.0515 0.3041 -0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 -3.0509 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2455 1.4676 1.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0604 -0.1327 0.1467 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 -0.8661 0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 0.3245 0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8945 1.4356 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 -1.4828 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9546 2.6512 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 0.9343 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 1.8596 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5019 -1.9306 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 -0.9096 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 0.6186 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -0.1833 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -1.4581 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 -0.4778 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 0.8963 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 0.6490 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 -2.1340 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 -1.4658 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 2.5061 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 3.5194 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 2.9465 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6153 0.0721 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9650 0.6687 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 1.7241 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 1.9542 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 2.8510 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0993 1.2184 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 -0.2064 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 -1.9194 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 -0.7536 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 -1.3176 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 -1.8210 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -2.2604 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 0.4297 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -1.2017 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1748 -0.8756 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 1.8888 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 0.6930 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 0.9415 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 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
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate
4.2 InChl
InChI=1S/C13H24N2O3/c1-12(2,3)10-14(7)9(16)8-15(10)11(17)18-13(4,5)6/h10H,8H2,1-7H3/t10-/m0/s1
4.3 InChlKey
HJJLVATZPPJBNG-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C)(C)C1N(C(=O)CN1C(=O)OC(C)(C)C)C
4.5 lsomeric SMILES
CC(C)(C)[C@H]1N(C(=O)CN1C(=O)OC(C)(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
