3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-5.4391 -2.0866 -0.6938 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 1.0582 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0835 -1.6548 -0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 1.9742 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 0.0727 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 1.9023 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -2.5321 0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 -1.2222 -0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7045 -3.5156 0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8003 1.6023 2.2588 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -1.6233 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6119 0.1779 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -1.1878 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3292 0.6430 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 -2.0883 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2701 -0.2576 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -2.4178 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 1.0727 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9733 1.9527 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -1.1479 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 1.2079 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 2.9682 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 2.2233 -2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 1.8283 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 3.1034 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 -2.1998 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -3.3709 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 1.5951 -1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 -1.9973 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 2.4864 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 1.4336 3.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 -3.1519 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 0.1316 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 -3.4876 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 0.5264 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 3.6642 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2011 2.3281 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 3.8933 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6160 -4.2605 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 2.2795 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 2.1537 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 0.7970 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0873 -1.1238 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 -2.8042 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8760 -2.3438 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9434 3.5432 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 1.9560 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 2.4026 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7943 1.5739 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 2.4096 4.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 0.7515 4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 1.0308 3.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 34 1 0 0 0 0
8 17 1 0 0 0 0
8 20 2 0 0 0 0
9 17 2 0 0 0 0
9 27 1 0 0 0 0
10 24 1 0 0 0 0
10 31 1 0 0 0 0
10 49 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 25 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
26 27 2 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 50 1 0 0 0 0
31 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-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
4.2 InChl
InChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
4.3 InChlKey
NEXGBSJERNQRSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC=CC=C1OC2=NC(=NC=C2Br)NC3=CC(=C(C(=C3)OC)OC)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
