3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
2.6626 0.5791 -0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -1.3354 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 2.6885 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -1.0462 -0.7811 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 1.1028 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 0.1606 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0962 2.4834 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 1.2078 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 -2.2440 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 -2.3111 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -1.2614 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -0.6672 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 -1.6819 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 0.0672 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -0.7738 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 0.9753 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7194 0.5549 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7979 1.5014 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0656 -0.7524 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -0.1443 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9845 0.6589 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 3.1468 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1635 2.4169 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 2.9533 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7442 1.6487 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 0.2564 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 1.8458 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 -1.9753 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 -3.2414 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 -2.5939 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -3.0681 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 -0.3973 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 -2.7140 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 0.4078 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -1.1165 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 2.0054 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6992 1.1098 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 18 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(4-formylphenyl)ethyl]carbamate
4.2 InChl
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-9-8-11-4-6-12(10-16)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,15,17)
4.3 InChlKey
NCVPDGAQMNTPMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCC1=CC=C(C=C1)C=O
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
