3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
3.4792 -0.8032 -2.1847 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.6956 -0.9098 0.4513 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 2.8415 0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5482 1.0327 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9934 2.2821 -0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 0.6211 0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 -0.6355 0.7792 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6831 -4.1159 -0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -2.9489 0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4705 1.5564 -0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 3.7329 -0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4387 4.0765 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1767 1.8911 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 -0.5719 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -1.7575 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 4.4680 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -0.5642 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 -2.9689 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -1.8184 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -1.7650 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 -2.9475 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 -0.2185 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -0.6582 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2572 0.6361 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 -4.0437 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 0.6115 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.2431 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 1.0511 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4916 0.6981 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8547 0.5821 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9982 -0.2110 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6995 1.1000 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2284 3.9339 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 4.4292 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0202 4.8209 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 4.2459 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0597 5.5505 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 4.1655 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6019 0.4835 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 0.3543 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5585 -1.7930 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 -3.8680 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 -0.0881 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 -1.3133 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 0.9876 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -4.9710 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 1.7239 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 -0.2313 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 1.5043 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8904 -0.7725 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3490 1.7722 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
7 43 1 0 0 0 0
8 18 1 0 0 0 0
8 25 2 0 0 0 0
9 19 2 0 0 0 0
9 25 1 0 0 0 0
10 30 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine
4.2 InChl
InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1
4.3 InChlKey
UWXSAYUXVSFDBQ-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1COC(=N1)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=NC=CS5)Cl
4.5 lsomeric SMILES
C[C@@H]1COC(=N1)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=NC=CS5)Cl
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
