3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
1.7651 -0.4069 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 3.0525 1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 0.5744 -1.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 0.5018 0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3035 1.1885 -0.4717 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6643 0.6210 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 -0.8971 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -0.7322 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 2.7005 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1470 -1.4071 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 0.2551 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 0.5647 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7785 -1.4534 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 -1.6426 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -2.9192 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 0.9761 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 0.8706 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4550 1.1085 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 -1.1660 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0060 -1.4009 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 3.2284 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1722 3.0436 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -1.1213 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -0.9424 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 0.2351 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 1.0029 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 0.3897 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 1.3289 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 -1.7372 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 -0.8196 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -2.3588 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2661 -2.4317 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9795 -2.1258 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7572 -1.1311 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2386 -3.2617 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -3.2378 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -3.4148 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 4.0184 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 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
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-hydroxyhexan-2-yl]carbamate
4.2 InChl
InChI=1S/C11H23NO3/c1-5-6-7-9(8-13)12-10(14)15-11(2,3)4/h9,13H,5-8H2,1-4H3,(H,12,14)/t9-/m0/s1
4.3 InChlKey
KCKPPJXOWKJHDP-VIFPVBQESA-N
4.4 Canonical SMILES
CCCCC(CO)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCCC[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
