3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.9426 5.3213 0.3003 Br 0 0 0 0 0 0 0 0 0 0 0 0
7.5411 0.8987 -0.0073 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -1.3186 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -1.2765 -0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -2.8376 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -2.0914 -0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 0.2173 -0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -1.0410 0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7339 -0.0699 -1.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8699 -0.4832 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4147 0.8875 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 -1.5437 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1452 -2.4670 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1825 -0.8204 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 1.5417 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 1.5549 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 -2.0208 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 2.8633 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 2.8764 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 3.5306 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6867 -3.0363 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 -0.7765 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 -0.5303 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9902 0.4109 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7986 0.2105 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1194 -3.0708 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 -3.0632 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 1.0358 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 1.0592 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 -2.9029 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 -1.3834 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 3.3587 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 3.3821 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 -4.0662 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0038 1.0912 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0790 -0.0731 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 -0.7475 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3292 0.9793 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 25 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 12 2 0 0 0 0
5 21 1 0 0 0 0
6 14 1 0 0 0 0
6 21 2 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 22 1 0 0 0 0
8 23 2 0 0 0 0
9 22 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
21 34 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine
4.2 InChl
InChI=1S/C16H13Br2N5O2/c17-11-3-1-10(2-4-11)13-14(19)22-9-23-15(13)24-5-6-25-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,22,23)
4.3 InChlKey
LFEPQTGGEXKQEY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)N)Br
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
