3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
3.3759 -2.6593 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 2.0657 -0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -1.9333 0.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 -0.5624 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 1.3254 0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 0.0081 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1135 0.7249 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5223 -0.6722 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 1.8446 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 -1.0995 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 1.7161 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 0.7913 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2299 -1.4613 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 -0.8738 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 0.4960 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 -1.6758 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4473 1.0579 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 0.2628 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4996 -1.1026 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 0.8613 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 0.3117 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 -0.6657 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 1.6027 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7381 -0.3522 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2246 1.9164 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1609 0.9390 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8961 -2.8659 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7738 0.9336 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7498 0.7385 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9848 -0.7327 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3595 -1.3785 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 1.8891 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6235 2.7944 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5738 -2.1941 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0292 -0.7867 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 2.7072 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 1.3816 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 -2.7410 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 2.1247 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -1.7543 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -0.9469 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 2.4137 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4733 -1.1081 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 2.9210 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2191 1.1831 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 -3.8156 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -2.5156 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -3.0303 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 12 2 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 40 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-methoxyphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
4.2 InChl
InChI=1S/C21H21N3O3/c1-27-18-8-5-4-7-16(18)23-20(25)14-10-11-15-17(13-14)22-19-9-3-2-6-12-24(19)21(15)26/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,25)
4.3 InChlKey
YSFIOENVOBVJPX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1NC(=O)C2=CC3=C(C=C2)C(=O)N4CCCCCC4=N3
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
