3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
3.0786 3.4058 3.3951 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2141 -0.9266 0.2721 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 1.1185 -1.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -0.3521 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6220 3.4185 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4011 2.3198 -0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 -1.9569 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -1.2142 0.3984 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 -3.5232 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -2.1383 -0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -0.1914 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5319 0.1282 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 -1.3747 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 -0.6672 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 -2.5973 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 -2.7552 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 0.0726 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4304 0.6613 2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 1.2352 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4219 -3.6375 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 1.7693 2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3551 2.0517 2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 -2.3013 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7611 0.9328 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6829 -0.1024 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 1.6180 -2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 -1.0343 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5242 0.5828 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 1.4431 -2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 -1.2327 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1070 0.2585 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 -0.1384 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3435 1.1544 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 1.3529 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 2.0159 -2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 2.3105 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6178 -1.7061 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 -2.5164 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 -3.8049 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 0.4596 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 1.4639 1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 -4.6235 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 2.3938 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1842 -3.0196 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2563 2.3021 -3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5998 0.4464 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6403 1.9761 -3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3208 -2.2604 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 0.4570 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5488 2.3463 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 2.0414 -2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 1.6565 -3.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 3.0379 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4025 -2.2844 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2151 -2.1762 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7071 -1.6886 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2254 4.1919 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 35 1 0 0 0 0
4 32 1 0 0 0 0
4 37 1 0 0 0 0
5 36 1 0 0 0 0
5 57 1 0 0 0 0
6 36 2 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
8 13 2 0 0 0 0
8 23 1 0 0 0 0
9 20 1 0 0 0 0
9 23 2 0 0 0 0
10 23 1 0 0 0 0
10 27 1 0 0 0 0
10 44 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
31 34 2 0 0 0 0
31 49 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
34 50 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
37 54 1 0 0 0 0
37 55 1 0 0 0 0
37 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
4.2 InChl
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
4.3 InChlKey
ZLHFILGSQDJULK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC
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
