3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.7946 -3.1803 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 0.2934 -0.9826 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -1.7293 1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -1.1880 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 1.4533 0.9179 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 0.0668 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 1.7135 -1.2286 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 -0.7830 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2377 -0.2174 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7433 -2.4992 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 -1.9242 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4795 -3.4146 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 -0.9350 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9803 0.6632 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0829 0.3835 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 1.9523 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 -0.2341 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 0.5114 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4043 2.2998 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 2.6554 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3919 1.3293 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 2.7833 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 -1.1520 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 0.3756 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 0.4859 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -2.3600 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 -2.9602 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8181 -1.9958 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 -1.7547 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -3.3447 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -4.4507 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 2.6885 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -1.2525 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 -0.3430 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 3.2986 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 3.5154 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 1.5498 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 3.7497 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 15 2 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 21 2 0 0 0 0
7 18 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
pyrazin-2-yl-[(6R)-6-pyridin-3-yloxy-1,4-oxazepan-4-yl]methanone
4.2 InChl
InChI=1S/C15H16N4O3/c20-15(14-9-17-4-5-18-14)19-6-7-21-11-13(10-19)22-12-2-1-3-16-8-12/h1-5,8-9,13H,6-7,10-11H2/t13-/m1/s1
4.3 InChlKey
ATSPPOSTUBVZNH-CYBMUJFWSA-N
4.4 Canonical SMILES
C1COC[C@@H](CN1C(=O)C2=NC=CN=C2)OC3=CN=CC=C3
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
