3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-4.1513 -0.5955 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 1.6273 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 0.6544 -1.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5485 2.9577 1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2236 -0.1214 0.2933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -3.3504 0.8639 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9142 -2.4167 0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 -1.0055 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -2.1373 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 0.4008 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7941 -0.7123 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 0.2580 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -1.2167 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2187 -1.9654 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 -0.0283 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8465 -1.3590 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 2.6587 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 -3.4244 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1224 -0.6325 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 0.9596 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 -0.9235 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 3.6450 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 1.0515 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 -0.8314 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0949 0.1560 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9507 1.3739 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5795 2.0629 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3337 2.9143 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0166 1.1352 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -2.8293 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 0.7032 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 -2.3468 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 -1.4794 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 2.2288 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 3.1674 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 -4.4043 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6685 -1.2059 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7547 -0.5082 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 1.6575 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -1.6933 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 4.0913 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 4.4418 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5397 -1.5266 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.2152 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4788 0.8439 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6377 2.3511 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6156 1.5272 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 2.2494 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0014 3.6683 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 48 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 18 2 0 0 0 0
7 13 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 3 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
4.2 InChl
InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)
4.3 InChlKey
KOQIAZNBAWFSQM-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCO
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
