3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
-1.5761 -0.2991 0.6362 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 2.4660 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 0.5230 -1.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 0.1690 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7591 0.6045 -0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0074 -0.1612 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 -0.3582 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 -1.6786 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 2.1189 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 -1.2890 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 -0.9061 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 1.0536 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 0.1660 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 -2.4088 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 0.3905 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 0.0680 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 0.1766 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 -1.9304 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 -2.0413 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 2.6460 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 2.4700 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -0.1026 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 -1.5842 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -2.2024 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 -0.8498 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8261 -0.9806 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 -1.8996 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 -0.2659 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 1.0951 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 1.4188 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 1.7758 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 -2.2034 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 -2.1035 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9835 -3.4896 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 3.4324 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 35 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R)-1-hydroxypentan-2-yl]carbamate
4.2 InChl
InChI=1S/C10H21NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h8,12H,5-7H2,1-4H3,(H,11,13)/t8-/m1/s1
4.3 InChlKey
GCBVZHIDLDHLOF-MRVPVSSYSA-N
4.4 Canonical SMILES
CCCC(CO)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCC[C@H](CO)NC(=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
