3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
4.8776 1.7885 2.0052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 3.4132 2.1034 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8860 -2.9431 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9758 0.9859 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -4.7973 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 -1.1914 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 2.8721 -1.6351 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 3.5148 -1.1670 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9832 -1.4824 -0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -2.8259 -0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 -0.6877 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 -2.6249 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 -0.3080 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1638 -1.5832 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7539 -3.4175 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 0.8554 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 1.4649 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 -0.5876 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 1.7584 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 0.2973 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 2.3904 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7851 2.2416 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 1.4250 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 1.5712 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1009 0.7012 -0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0513 2.7664 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 1.9499 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 2.6206 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 3.6898 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 -0.8021 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2679 -1.4089 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2370 -2.7760 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 -3.4456 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -5.4248 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2206 0.3398 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -0.6948 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 -2.8145 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 -2.9690 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3774 -1.5071 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0668 -1.2823 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6132 -4.4745 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9592 -3.3527 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 1.0622 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -1.4738 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 0.0547 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 1.1574 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0888 1.1092 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 3.0352 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 4.5853 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1737 -0.8472 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3457 0.2384 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1131 -3.2985 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 -6.4938 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 -5.3093 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -5.0328 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 25 1 0 0 0 0
4 51 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 19 1 0 0 0 0
7 29 2 0 0 0 0
8 21 2 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 2 0 0 0 0
10 33 2 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 46 1 0 0 0 0
25 30 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
4.2 InChl
InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
4.3 InChlKey
MOWXJLUYGFNTAL-DEOSSOPVSA-N
4.4 Canonical SMILES
COC1=NN=C(C=C1)C(C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O
4.5 lsomeric SMILES
COC1=NN=C(C=C1)[C@H](C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O
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
