3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
6.4823 1.0895 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4365 0.0495 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 2.3979 -1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2845 -0.3590 1.9881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -0.7541 -2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 1.0189 -2.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 3.0976 0.9524 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4024 -2.3129 -0.4339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 -0.6435 1.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7577 -2.0994 1.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 0.7354 -0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4550 1.9848 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 0.5337 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 -0.4813 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 2.4937 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 3.0392 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 3.6920 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 0.9527 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9798 1.5595 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -1.1874 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 -0.0731 -1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 -0.9842 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 0.9531 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 0.7490 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0820 0.1551 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 -0.4293 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 -0.2677 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 0.5524 2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 -2.7146 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6264 1.4492 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 -1.3441 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3240 -3.0289 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6832 0.6434 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 0.5459 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 -3.9287 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1427 -0.8288 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 -4.1158 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6614 -4.5751 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2215 2.4352 -2.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 0.9244 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 2.8226 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 1.8413 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 3.5350 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 3.1929 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2488 3.6423 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 4.7504 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8012 1.4447 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 -0.3995 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 3.1761 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7309 -0.7355 -2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 0.5772 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 -1.5523 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 2.5257 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 -2.4136 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -2.6734 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1813 -0.0964 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3515 1.5022 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -4.2608 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6726 -1.5180 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 -4.6631 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2745 -0.8804 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 -5.4574 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9031 2.6337 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2621 2.8973 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6730 2.8811 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 33 1 0 0 0 0
2 25 1 0 0 0 0
2 33 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 61 1 0 0 0 0
5 20 2 0 0 0 0
6 34 1 0 0 0 0
6 39 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 49 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
8 32 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
9 52 1 0 0 0 0
10 22 1 0 0 0 0
10 29 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 2 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
14 22 2 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 28 2 0 0 0 0
21 27 2 0 0 0 0
21 48 1 0 0 0 0
23 26 2 0 0 0 0
23 30 1 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
26 31 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 35 1 0 0 0 0
30 34 2 0 0 0 0
30 53 1 0 0 0 0
31 36 2 0 0 0 0
31 54 1 0 0 0 0
32 37 2 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 36 1 0 0 0 0
35 38 2 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
38 62 1 0 0 0 0
39 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
4.2 InChl
InChI=1S/C29H26N4O6/c1-37-19-6-7-22-20(13-19)18(15-31-22)9-10-30-26(34)14-21(17-5-8-23-24(12-17)39-16-38-23)27-28(35)32-25-4-2-3-11-33(25)29(27)36/h2-8,11-13,15,21,31,35H,9-10,14,16H2,1H3,(H,30,34)
4.3 InChlKey
HTPJABYNVJDRLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)CC(C3=CC4=C(C=C3)OCO4)C5=C(N=C6C=CC=CN6C5=O)O
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
