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
-2.9690 -0.6994 -0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 1.1156 0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9790 0.3411 -0.3475 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3454 -1.4240 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 -0.8336 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 1.3045 0.0637 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3778 -1.0818 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9195 -2.0231 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0749 0.4525 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 0.7054 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0863 2.5641 -0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 0.3292 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 0.5818 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 0.2769 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 0.0297 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -0.2752 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 -0.3990 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2798 -0.9646 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 1.6008 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3656 -1.4536 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 -0.1947 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6345 -1.8314 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 -2.1916 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 -1.8685 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 -2.9386 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1589 0.2881 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8094 0.7880 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 1.2902 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -0.3543 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 2.3489 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 3.0267 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 3.3045 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6955 0.9106 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 0.3608 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9484 -0.0601 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 -0.6055 -2.1035 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 6 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 18 3 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1R)-1-(4-cyanophenyl)ethyl]carbamate
4.2 InChl
InChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,1-4H3,(H,16,17)/t10-/m1/s1
4.3 InChlKey
SYCYTDVODOGBBU-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C#N)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)C#N)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
