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
3.8440 -2.0637 -1.0976 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 1.4888 -2.3709 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 -2.4787 -0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 1.5526 -0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9816 -2.7513 2.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 0.8685 -1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 -0.1121 -1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9417 -1.8319 1.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4918 -1.1294 -1.5215 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 0.9909 1.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 0.6428 0.8655 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 0.4408 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5522 1.5655 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 -0.8395 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 -1.7726 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 0.4457 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 -3.4484 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 2.7538 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -3.9085 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 1.6340 1.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9809 2.7881 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 1.2481 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 1.2271 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 0.9139 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3636 0.5503 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -0.7686 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 1.5856 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 0.6983 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 -1.0604 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 1.2938 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7340 -0.0292 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 -0.4945 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 -0.4494 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -4.2848 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -2.9729 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 3.6576 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 -4.6040 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8804 -4.3949 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 1.6607 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2448 3.7134 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7906 2.6177 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3111 -2.0862 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9066 2.0968 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 0.4831 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6626 -0.2561 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4527 -1.4247 -3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5560 0.2949 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0788 -0.6164 -3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 15 2 0 0 0 0
9 14 2 0 0 0 0
10 22 1 0 0 0 0
10 28 2 0 0 0 0
11 24 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
27 41 1 0 0 0 0
28 44 1 0 0 0 0
29 31 1 0 0 0 0
29 42 1 0 0 0 0
30 31 2 0 0 0 0
30 43 1 0 0 0 0
31 45 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
4.2 InChl
InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+
4.3 InChlKey
UFEODZBUAFNAEU-NLRVBDNBSA-N
4.4 Canonical SMILES
CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4
4.5 lsomeric SMILES
CO/N=C(\C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)/C4=NOCCO4
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
