3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
4.5364 1.7251 -1.8469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 0.8857 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -2.9756 -0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2707 -1.1480 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -0.0660 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8918 0.8814 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 -1.0447 0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8985 -0.3797 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5296 -0.3357 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0621 0.8214 1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 2.1730 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 -2.1181 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 -0.2014 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 0.2885 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 -0.4345 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 0.9022 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7441 0.1789 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 0.8475 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -1.5334 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6210 -0.2317 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -1.2860 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1820 -0.4416 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0847 1.1007 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3763 1.5152 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -0.1664 1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 2.2431 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 3.0482 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3223 2.2415 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2037 0.7595 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 -1.6842 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 -2.7398 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 0.3350 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -0.9508 2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 0.1362 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 1.3209 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -3.6454 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 13 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 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 30 1 0 0 0 0
12 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate
4.2 InChl
InChI=1S/C13H18ClNO3/c1-13(2,3)18-12(17)15-11(8-16)9-5-4-6-10(14)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)
4.3 InChlKey
SWYMATJMMKRYJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CO)C1=CC(=CC=C1)Cl
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
