3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
0.5607 4.4727 1.4102 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 2.7961 1.9239 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.7571 -5.4831 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1370 1.1759 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 -0.6340 -0.8641 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8766 -3.3469 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 4.3456 -2.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 5.1465 -0.9897 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2814 -0.7336 0.7623 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 0.8363 0.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 2.4518 -0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 1.5174 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2868 -3.1364 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4793 -4.7269 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0176 -2.3903 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1620 -4.1535 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3967 -5.7061 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 -1.0524 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1094 -0.0402 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 1.9551 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 2.7672 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 1.9358 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 3.5710 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7293 3.5429 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0607 2.7291 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6021 4.3593 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 5.0912 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1080 -1.7810 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7365 -3.8466 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7153 3.1830 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2451 -2.1496 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 -2.4452 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0594 -3.1823 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 -3.4779 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6073 -4.9514 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 1.5900 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 -0.2295 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6230 -2.1334 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4276 -3.2496 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5378 -4.9035 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -4.9100 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9821 -2.7563 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3083 -2.2676 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1232 -4.0169 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2051 -4.0377 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1400 -6.7334 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2972 -5.6221 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6815 -1.1856 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0223 -0.6257 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 -0.4660 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 0.1482 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 2.7679 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 1.3416 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4585 2.6927 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 5.7129 -2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5076 -1.6404 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 -2.2203 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 -3.4617 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3374 -3.9900 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5808 -0.2976 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2708 -5.9082 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5849 -5.0117 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6514 -4.7921 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0773 1.0770 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 37 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 23 1 0 0 0 0
7 27 2 0 0 0 0
8 26 2 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 37 1 0 0 0 0
9 60 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 30 2 0 0 0 0
12 36 2 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 54 1 0 0 0 0
27 55 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
4.2 InChl
InChI=1S/C25H27N7O3S2/c1-17-3-5-18(6-4-17)28-23(33)29-24-30-31-25(37-24)36-22-20-8-7-19(15-21(20)26-16-27-22)35-12-2-9-32-10-13-34-14-11-32/h3-8,15-16H,2,9-14H2,1H3,(H2,28,29,30,33)
4.3 InChlKey
LKXFSTAQMOENSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)NC2=NN=C(S2)SC3=NC=NC4=C3C=CC(=C4)OCCCN5CCOCC5
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
