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
-2.9662 -0.6975 0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 1.1121 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 0.3463 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 -1.4303 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -0.8361 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0155 1.3098 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0782 0.4438 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9103 -2.0333 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 -1.0749 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4042 0.7080 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 2.5777 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 0.3301 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 0.5749 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 0.2867 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3967 0.0203 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 -0.2678 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 -0.4009 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 -0.9689 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 1.6000 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1616 0.2787 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8848 1.2919 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8256 0.7647 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9611 -2.2046 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 -2.9447 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 -1.8857 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -1.4646 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 -1.8072 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 -0.1796 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7296 -0.3457 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 2.3711 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 3.3129 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 3.0421 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 0.8980 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 0.3782 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -0.0771 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 -0.5926 2.1063 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-[(1S)-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-/m0/s1
4.3 InChlKey
SYCYTDVODOGBBU-JTQLQIEISA-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
