3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-7.2999 1.5511 -0.4361 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 -2.2019 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 -2.5405 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 1.0868 0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1481 -0.5613 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 0.0431 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 -0.8221 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 1.1896 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 0.0267 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 1.9720 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7342 -0.7940 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 1.8564 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9779 0.0555 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 0.9809 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1241 -0.7929 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9780 0.2863 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3782 0.0388 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4523 0.0094 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 -1.9318 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 -0.8388 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 -2.6485 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6668 1.3942 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -0.3232 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 1.9110 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0590 1.0534 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9332 0.4765 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 -1.3639 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -1.5787 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0441 1.9023 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 0.7990 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 0.4486 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -0.6745 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 2.7391 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.4932 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4172 -1.2648 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 -1.6067 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 2.6474 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9134 2.3512 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7767 0.8459 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2903 0.5391 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 0.2483 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 1.6349 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8261 -1.2519 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3524 -1.6079 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 -0.3472 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1637 1.0059 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7209 0.4851 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1951 0.8450 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1850 -0.5881 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1503 -3.7068 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 -2.5878 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8528 2.1113 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7186 -0.9899 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 2.9855 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-butylpiperidin-1-yl)propyl]-7-fluoro-1,4-benzoxazin-3-one
4.2 InChl
InChI=1S/C20H29FN2O2/c1-2-3-5-16-8-12-22(13-9-16)10-4-11-23-18-7-6-17(21)14-19(18)25-15-20(23)24/h6-7,14,16H,2-5,8-13,15H2,1H3
4.3 InChlKey
BWAKMLKESHKOHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1CCN(CC1)CCCN2C(=O)COC3=C2C=CC(=C3)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
