3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
7.2399 0.2072 0.1163 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 1.7334 -0.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9010 1.3138 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 -0.8164 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 -0.6716 -0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 0.1850 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 -0.0410 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1376 1.6049 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 -0.5383 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 0.7070 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 -1.2368 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7411 0.9445 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 -0.4616 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -1.4472 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1194 0.7343 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -1.5486 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6645 0.9378 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -1.3169 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -0.0748 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0272 0.1936 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3943 -0.4081 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5121 2.1653 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 2.0896 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 -2.0147 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 1.8798 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1466 -2.3831 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 1.5413 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 -2.5270 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0440 1.9095 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -2.1178 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3016 -1.5684 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4722 -1.3515 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5594 -0.5893 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1616 0.2790 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 20 2 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]acetamide
4.2 InChl
InChI=1S/C16H13ClN2O2/c1-10(20)18-13-5-2-11(3-6-13)15-9-21-16-8-12(17)4-7-14(16)19-15/h2-8H,9H2,1H3,(H,18,20)
4.3 InChlKey
PYCTUCLCTVWILY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)OC2
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
