3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
2.4753 -3.8085 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 2.9381 -1.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 4.7097 0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 -2.3106 1.9298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 1.5997 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 0.3363 1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -1.1391 -0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 -1.3107 -0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -2.9598 -0.1596 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 -3.0660 -0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5102 -1.6007 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 -1.9881 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3061 0.1405 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -3.6685 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7087 -3.4598 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 1.3182 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6530 0.0113 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 1.5802 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 2.1961 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6543 2.7241 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 3.5888 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 3.3332 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 -2.3275 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 4.2783 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 4.6880 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1312 -1.6580 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 -0.2888 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 -2.4267 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 0.3120 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1240 -1.8261 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3421 -0.4566 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 0.5411 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 -3.1542 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 -0.9794 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 -1.4773 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 -3.6951 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0151 -4.7089 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -3.8211 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5193 -3.9702 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3843 0.7992 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2652 -2.9482 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 0.9182 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6151 2.0064 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 4.0067 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 4.3108 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 4.9406 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7483 4.0016 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 5.6945 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 -3.4958 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6451 1.3786 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8152 -2.4245 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 0.0113 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 2.1526 2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 23 2 0 0 0 0
5 32 1 0 0 0 0
5 53 1 0 0 0 0
6 32 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 31 2 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(6S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methylcarbamoyl]benzoic acid
4.2 InChl
InChI=1S/C23H21N3O6/c27-22(16-3-1-2-4-17(16)23(28)29)25-10-15-12-26-18(11-24-21(26)13-32-15)14-5-6-19-20(9-14)31-8-7-30-19/h1-6,9,11,15H,7-8,10,12-13H2,(H,25,27)(H,28,29)/t15-/m0/s1
4.3 InChlKey
JZWGINWAPLKKJA-HNNXBMFYSA-N
4.4 Canonical SMILES
C1COC2=C(O1)C=CC(=C2)C3=CN=C4N3C[C@@H](OC4)CNC(=O)C5=CC=CC=C5C(=O)O
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
