3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
4.6915 -4.8031 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 4.6131 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 1.1002 2.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 0.2811 -1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 -0.0969 0.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 0.0804 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 0.1323 1.5367 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -0.2274 -1.5096 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1745 -0.3768 -1.9887 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 -0.0734 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -1.3399 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 1.1817 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -2.2185 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 1.7866 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8846 -1.6253 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 1.7302 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 0.4927 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 -3.3821 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 2.9399 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 -2.7889 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9716 2.8834 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 -3.6673 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 3.4883 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 0.3325 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 0.2306 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7088 0.2792 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 0.0309 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7190 -0.1325 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7889 -5.0328 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 5.1203 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7542 -0.1801 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0403 -0.3320 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2061 -0.4264 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 -0.0265 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 -0.5711 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -2.0108 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0436 1.3688 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -0.9685 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 1.2797 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3308 -4.0628 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1456 3.4063 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 -2.9509 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 3.2557 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 0.3457 2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 0.0027 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -5.9786 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3821 -4.2562 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 -5.1551 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 6.0165 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 5.4320 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 4.4095 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5941 -0.1030 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8909 -0.3755 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1875 -0.5464 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 25 2 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
6 45 1 0 0 0 0
7 26 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 28 2 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
26 44 1 0 0 0 0
27 28 1 0 0 0 0
28 31 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C24H21N5O4/c1-32-17-9-5-15(6-10-17)21(16-7-11-18(33-2)12-8-16)27-23(30)19-14-25-22(28-24(19)31)20-4-3-13-26-29-20/h3-14,21H,1-2H3,(H,27,30)(H,25,28,31)
4.3 InChlKey
WXLPERVDMILVIF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)NC(=O)C3=CN=C(NC3=O)C4=NN=CC=C4
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
