3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-7.0443 2.8903 -0.0125 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -2.2195 0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 2.0833 2.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -2.8288 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 3.2496 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 0.5908 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8090 -0.0440 -0.5363 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -0.9785 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -0.3661 -2.4160 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7412 0.4065 0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7246 0.7899 -1.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0755 -0.3686 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 -1.5906 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 0.2164 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -1.2977 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 0.2672 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -1.9142 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4881 1.4808 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5251 1.4303 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2069 0.0763 -2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8619 1.2242 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -2.2188 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 2.0627 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3967 -2.5271 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 -0.6848 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 -2.1933 -1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 -0.0816 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 -0.9931 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 -1.5452 -2.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4145 2.5034 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6303 1.1416 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 1.4166 3.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 -3.7558 2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 3.7779 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 1.6745 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 -0.2271 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1850 -0.6697 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7381 -0.8504 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3654 -0.1899 -3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 0.7113 -3.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1644 1.8452 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 -3.2323 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 -1.4591 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 0.0376 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -3.1392 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -0.4791 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -1.9689 -3.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9776 3.2640 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4297 0.6295 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 2.0383 4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 0.4479 3.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 1.3360 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8032 -4.6154 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 -3.2669 3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0693 -4.1437 3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6256 3.1226 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 4.0150 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1811 4.7230 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 22 1 0 0 0 0
4 33 1 0 0 0 0
5 23 1 0 0 0 0
5 34 1 0 0 0 0
6 27 2 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 37 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
8 43 1 0 0 0 0
9 14 2 0 0 0 0
9 29 1 0 0 0 0
10 21 2 0 0 0 0
10 31 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 26 1 0 0 0 0
14 19 1 0 0 0 0
15 22 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 24 2 0 0 0 0
17 28 1 0 0 0 0
18 23 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
22 24 1 0 0 0 0
24 42 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
4.2 InChl
InChI=1S/C24H24N4O5S/c1-14(23-26-9-10-34-23)27-24(29)28-17-6-5-15(11-20(17)30-2)33-19-7-8-25-18-13-22(32-4)21(31-3)12-16(18)19/h5-14H,1-4H3,(H2,27,28,29)
4.3 InChlKey
SHPFDGWALWEPGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=NC=CS1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)OC
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
