3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-2.2060 0.9157 -3.1565 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5963 0.5385 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7040 -0.2290 1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 2.7545 0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 0.2758 -0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1448 0.0210 -0.3465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -1.7180 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -2.9602 -0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7210 -1.8798 0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 1.7939 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 0.3472 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 0.4767 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 0.6347 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 0.1246 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 0.6994 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 0.1894 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -0.6294 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3656 -0.2272 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8799 0.0009 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6823 -0.6091 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3204 -1.8212 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0886 -0.5043 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 0.6095 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 -2.8386 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 4.0349 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5857 -0.1033 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 0.9238 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 0.0159 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 0.4458 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0057 0.6527 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8660 -1.0788 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 0.2186 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0526 -0.6831 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6588 0.3538 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 -1.4228 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3050 0.5036 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 -3.7378 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2796 -1.0751 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1497 -2.7907 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 4.2270 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 4.1046 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0995 4.7896 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 17 2 0 0 0 0
7 24 1 0 0 0 0
8 21 1 0 0 0 0
8 24 2 0 0 0 0
9 21 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 23 2 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-ethylurea
4.2 InChl
InChI=1S/C15H17ClN6O3/c1-3-18-15(23)22-12-5-4-9(6-11(12)16)25-14-10(7-21-24-2)13(17)19-8-20-14/h4-8H,3H2,1-2H3,(H2,17,19,20)(H2,18,22,23)/b21-7+
4.3 InChlKey
BJHCYTJNPVGSBZ-QPSGOUHRSA-N
4.4 Canonical SMILES
CCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC(=C2C=NOC)N)Cl
4.5 lsomeric SMILES
CCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC(=C2/C=N/OC)N)Cl
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
