3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-0.6888 -2.9854 -0.6661 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 1.9214 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -2.3641 0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 -2.0309 -0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6822 0.9292 0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 -0.3668 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 0.6630 0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 0.8756 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6918 -0.3628 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 2.0066 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 -0.7980 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7325 1.5094 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0209 0.4111 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 0.9119 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4833 -1.1929 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 -0.7754 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 0.1478 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 -0.2323 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 -2.0904 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 -1.5554 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6083 -2.4839 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 0.2744 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8521 -1.0232 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 1.9761 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 2.9261 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 3.7091 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1712 2.7037 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 2.5582 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 -1.4235 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -1.4077 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4156 2.3530 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 1.1146 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0625 0.0812 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9033 0.8305 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 1.1542 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 -3.5136 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 -0.7941 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8367 -1.4372 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2827 1.8924 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 2.3524 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 4.4029 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 26 3 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
4.2 InChl
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
4.3 InChlKey
FOUWCSDKDDHKQP-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F
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
