3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 0 0 0 0 0 0999 V2000
-1.9272 -0.8452 1.3478 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 4.7304 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 -0.0261 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7078 -1.8210 1.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 1.9538 -0.2538 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 0.0839 0.6483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 2.5362 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8318 2.8446 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 3.8656 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 4.1604 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 -1.4141 -1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3926 -2.0846 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 -0.8477 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 0.6404 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 -1.3939 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 -0.1982 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 0.3027 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 -2.0480 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 0.0129 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 -1.3218 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 -0.1231 -2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -3.4533 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -1.2581 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 -0.6830 -3.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 -3.4185 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 1.0127 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3587 -4.1188 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1949 0.4055 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7875 1.4040 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3827 1.1023 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 2.6979 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 1.9081 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.0257 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 2.4139 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 4.3651 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8265 3.7236 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 4.0218 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 4.8763 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 -1.7493 -3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6471 0.3739 -2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 -4.0201 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 -0.6154 -4.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3133 -3.9550 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3432 1.2596 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 -5.1852 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 0.1728 3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7137 1.9466 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 1.4095 3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 2 0 0 0 0
12 15 1 0 0 0 0
12 22 2 0 0 0 0
13 16 2 0 0 0 0
15 18 2 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 26 2 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 28 2 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-dibenzothiophen-4-yl-2-morpholin-4-yl-1,3-benzoxazin-4-one
4.2 InChl
InChI=1S/C24H18N2O3S/c27-23-19-9-3-6-16(21(19)29-24(25-23)26-11-13-28-14-12-26)18-8-4-7-17-15-5-1-2-10-20(15)30-22(17)18/h1-10H,11-14H2
4.3 InChlKey
SMMSWOMXOZLOPI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC5=C4SC6=CC=CC=C56
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
