3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.7918 2.2441 -1.2850 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0471 -1.2924 1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 3.1035 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3433 -2.3548 -0.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 2.0430 -1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 -0.8421 -2.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 -2.5789 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 0.8293 -0.2702 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9814 1.6196 0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1080 -0.6123 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 0.7743 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -1.2687 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 -0.5600 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 0.9236 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 2.2616 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 1.5201 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 -3.2732 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 -2.6958 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -1.2640 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6155 1.5457 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 0.3682 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 1.6126 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 0.4351 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 1.0572 2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -3.0990 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 3.7848 -2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 -4.2815 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 1.2746 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6432 2.4317 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9424 -3.0807 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 2.0129 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6072 0.8677 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 2.2863 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 -3.1118 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 -4.3474 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 -2.8662 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 -3.1543 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 -0.1265 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 2.0939 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 0.0018 3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 1.1088 3.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 -2.4554 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -3.4529 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 3.0627 -3.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3194 4.4152 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 4.4217 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 -4.8743 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9385 -4.9244 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2629 -3.9439 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 15 2 0 0 0 0
6 19 2 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-O-ethyl 7-O-methyl 6-(2-chlorophenyl)-8-methyl-3,4,6,7-tetrahydro-2H-1,4-benzoxazine-5,7-dicarboxylate
4.2 InChl
InChI=1S/C20H22ClNO5/c1-4-26-20(24)16-15(12-7-5-6-8-13(12)21)14(19(23)25-3)11(2)18-17(16)22-9-10-27-18/h5-8,14-15,22H,4,9-10H2,1-3H3
4.3 InChlKey
ZTKBXGUJDFQQPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C2C(=C(C(C1C3=CC=CC=C3Cl)C(=O)OC)C)OCCN2
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
