3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
-5.1064 2.6489 -0.5460 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -2.0062 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 0.0198 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -2.1152 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 1.9706 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 -0.0502 -0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 0.2086 -1.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 2.1929 0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 -3.4182 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 0.7561 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2488 -3.7172 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 -3.8201 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3239 -4.1292 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 1.7911 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8794 1.4347 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -0.2393 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 -1.4529 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 0.7521 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 0.5914 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 1.5660 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0753 0.8355 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4134 1.8101 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 2.0019 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 2.3688 2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -4.7176 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -2.9951 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 -3.7125 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5746 -4.8935 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 -3.2754 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0004 -3.5607 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 -5.1949 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -4.0929 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 -3.7047 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 2.1630 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 1.3531 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 2.6799 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9051 1.7670 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 2.3266 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 0.7426 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 0.2510 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 -0.7623 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9067 -1.0116 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 0.5174 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 2.6932 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 19 2 0 0 0 0
7 21 1 0 0 0 0
8 20 2 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
23 24 3 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
4.2 InChl
InChI=1S/C16H20BrN3O4/c1-8-10-12(18-9-11(17)19-10)20(13(21)23-15(2,3)4)14(22)24-16(5,6)7/h1,9H,2-7H3
4.3 InChlKey
PLHJZPJJSJPZJV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C1=NC=C(N=C1C#C)Br)C(=O)OC(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
