3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
3.6739 -1.1468 0.0236 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 0.0622 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 -0.2133 -1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8969 1.3830 0.6231 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 1.9104 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 2.9942 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 3.3298 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 0.9358 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 0.3549 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 0.1239 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5149 -0.9899 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 -0.3696 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 -1.7523 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -2.6026 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 -0.5872 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -1.1623 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 -2.2703 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 3.3630 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 2.9980 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 3.5594 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 3.9249 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 1.7769 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0220 -0.0127 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5462 0.4801 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0310 -1.0973 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3688 -0.9224 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8581 -2.4939 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -2.2163 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 -3.3532 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2534 -3.0776 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -2.2777 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 -1.2277 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 -0.6740 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 0.4503 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4087 -1.9544 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 -1.4047 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3239 -0.2298 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 -2.4062 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 -3.1441 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -2.3165 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 22 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 7 1 0 0 0 0
6 18 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
8 10 3 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[1-(2-trimethylsilylethynyl)cyclopropyl]carbamate
4.2 InChl
InChI=1S/C13H23NO2Si/c1-12(2,3)16-11(15)14-13(7-8-13)9-10-17(4,5)6/h7-8H2,1-6H3,(H,14,15)
4.3 InChlKey
GEIUGAYQJUEUBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1(CC1)C#C[Si](C)(C)C
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
