3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
-10.2536 2.8272 -2.3302 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 -3.2082 0.1681 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0765 1.7395 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7675 0.8889 1.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5240 3.5576 0.7120 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 -3.2352 0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -3.7338 -1.5725 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -2.2551 -2.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 -1.2759 1.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -1.0897 0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2267 0.4120 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2721 2.6563 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7217 2.6478 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4126 1.6977 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 -1.7112 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -4.4214 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7723 -4.4966 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 -2.8860 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 -1.4300 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3318 0.6073 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 -0.2630 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 -0.8413 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 0.3181 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7066 -3.3112 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9351 3.1688 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3666 4.9367 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -3.3620 -2.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -2.1991 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 -1.7035 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 0.1562 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0925 1.5311 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1259 1.6168 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9120 2.5492 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9789 2.7204 -1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7649 3.6530 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7985 3.7386 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2152 2.3796 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 3.6574 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7905 2.8814 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0907 1.6198 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8459 0.6935 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 1.9972 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 -5.3076 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 -4.4489 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 -4.5565 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 -5.4224 1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2224 -2.9133 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3145 -0.0376 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -1.0221 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 0.9907 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0687 2.1621 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5345 3.8412 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3440 3.1850 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3299 5.2765 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6881 5.0628 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9598 5.6170 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 -2.0077 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 -4.0225 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -1.6036 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4203 -0.2885 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2655 0.8223 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1377 2.5576 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6254 4.4466 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4554 4.6046 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 30 2 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 18 2 0 0 0 0
7 27 1 0 0 0 0
8 19 1 0 0 0 0
8 27 2 0 0 0 0
9 28 1 0 0 0 0
9 29 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 59 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 60 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 58 1 0 0 0 0
28 57 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-chlorophenyl)-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
4.2 InChl
InChI=1S/C25H28ClN7O2S/c1-33(2)11-4-12-35-19-7-8-21-22(14-19)29-16-30-23(21)27-10-9-20-15-28-25(36-20)32-24(34)31-18-6-3-5-17(26)13-18/h3,5-8,13-16H,4,9-12H2,1-2H3,(H,27,29,30)(H2,28,31,32,34)
4.3 InChlKey
MMVLETOTGHDVPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCOC1=CC2=C(C=C1)C(=NC=N2)NCCC3=CN=C(S3)NC(=O)NC4=CC(=CC=C4)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
