3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
7.0303 3.3132 0.7575 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 -1.1255 1.9525 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.6106 1.2390 0.5002 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 0.8658 0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3147 0.5895 -0.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 -1.7112 -0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 -2.5180 -0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5705 -0.1642 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -0.4628 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 0.6534 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -1.2584 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 0.7817 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 -0.1654 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1445 1.5366 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 0.5734 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0229 1.1484 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3209 0.0328 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 -0.1012 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 1.6005 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7684 -0.9992 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3526 1.3786 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2261 0.3033 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3717 0.9062 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4757 -1.3364 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 -2.6759 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5938 0.4037 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6979 -1.8388 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7568 -0.9689 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 1.3740 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 -0.8473 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 2.1820 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 -0.1578 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 1.4905 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 1.9963 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8232 2.3004 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4721 -1.8235 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2702 0.4518 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2553 1.9771 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 -2.0226 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3880 -3.6929 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8248 -2.9074 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7083 -1.3599 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 9 2 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 20 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 26 1 0 0 0 0
23 38 1 0 0 0 0
24 27 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
4.2 InChl
InChI=1S/C21H14ClFIN3O/c22-18-10-16(5-7-20(18)28-11-13-2-1-3-14(23)8-13)27-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12H,11H2,(H,25,26,27)
4.3 InChlKey
UHFPFDMMKYQMLC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)I)Cl
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
