3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-3.0460 -2.9209 -0.4380 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 -3.6598 0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2299 -3.5406 -1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 0.6363 2.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3347 1.9891 -0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -2.2221 -0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7940 -0.5422 -0.1854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -0.4641 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 1.6353 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8910 -0.5072 -0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1525 -1.2919 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0987 -1.6363 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -1.0249 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 -1.3685 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9759 0.2053 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0306 -1.4720 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9431 1.6077 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4516 -0.9574 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -0.8388 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 2.2907 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2431 0.1909 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 2.3035 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5879 0.8403 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1780 0.3173 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 0.2937 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 3.6774 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 3.6892 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7087 1.5851 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4012 2.6146 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9514 4.3765 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5015 -0.4010 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5594 -1.5942 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6889 0.0942 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7779 -2.2424 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9043 -1.6629 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 -0.3398 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 -1.7305 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 -2.3263 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 -0.6962 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 -1.9435 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -0.2885 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -0.8625 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 -2.3150 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1781 -1.4424 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0835 -1.2241 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2214 1.7922 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 0.8093 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 4.2390 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 4.2303 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 2.0700 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6398 1.0457 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1916 3.3706 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4487 3.1241 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 5.4582 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6709 -2.0366 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7274 1.0136 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8443 -3.1708 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8788 -2.1285 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 15 2 0 0 0 0
8 25 1 0 0 0 0
9 20 1 0 0 0 0
9 25 2 0 0 0 0
10 33 1 0 0 0 0
10 35 2 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 24 2 0 0 0 0
19 45 1 0 0 0 0
20 26 2 0 0 0 0
21 23 2 0 0 0 0
22 27 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 47 1 0 0 0 0
25 31 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-pyridin-3-ylquinazoline
4.2 InChl
InChI=1S/C25H23N5O4S/c31-35(32,19-7-8-22-23(16-19)34-15-14-33-22)30-12-10-29(11-13-30)25-20-5-1-2-6-21(20)27-24(28-25)18-4-3-9-26-17-18/h1-9,16-17H,10-15H2
4.3 InChlKey
HXGUZRYTCIJSCT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4)S(=O)(=O)C5=CC6=C(C=C5)OCCO6
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
