3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
2.2979 -0.2233 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 0.0152 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7399 0.2342 1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 0.9233 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 3.4355 -0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -1.2702 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6295 -0.5672 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 0.2821 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -2.4020 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 -0.7183 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -1.7483 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 1.4080 0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3625 0.4434 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 -0.8880 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 -1.8432 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5271 0.3782 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3736 2.5404 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 -0.4936 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 0.7015 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -3.3235 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -2.6108 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 -2.1960 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1960 -1.4031 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0460 -0.5957 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6897 0.2549 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 -2.5608 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 -2.1004 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -0.9259 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 1.7638 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 0.5301 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 1.4452 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4149 0.1572 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 -1.5751 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 0.0192 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 -1.3415 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 -2.4479 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 -1.6773 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -2.4538 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 0.9540 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 17 3 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 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 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 17 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
4.2 InChl
InChI=1S/C12H22N2O3/c1-11(2,3)16-8-9(7-13)14-10(15)17-12(4,5)6/h9H,8H2,1-6H3,(H,14,15)/t9-/m1/s1
4.3 InChlKey
SJJOECCNWILPJF-SECBINFHSA-N
4.4 Canonical SMILES
CC(C)(C)OCC(C#N)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)OC[C@@H](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
