3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
3.3063 3.5280 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7269 2.1921 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0900 1.4990 -1.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2302 -0.0945 -0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 -2.0469 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 0.9205 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4257 -1.9552 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -4.0740 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 -4.9709 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 -4.9133 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 -2.5951 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 -0.7115 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 0.0600 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1780 -0.2179 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 1.1727 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2218 0.8985 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1734 0.0657 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 -0.6222 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 0.3286 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 1.4597 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 0.1218 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3385 2.1782 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 1.5083 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1789 0.6249 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 -0.5689 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 0.0238 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4042 -1.1700 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5192 -0.8737 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 4.1345 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 2.3570 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2816 1.7408 -2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 -4.4097 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1251 -5.8640 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1283 -4.5337 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 -4.4382 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -5.7678 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -0.9012 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 0.3182 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -0.1524 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6680 -1.1986 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 1.2683 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 2.1356 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 1.8666 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9396 0.7441 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 1.9428 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 -0.3859 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -0.8350 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3153 0.2041 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4923 -1.8694 2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4746 -1.3425 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1862 5.2092 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5004 3.7817 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 4.0148 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0278 2.4582 -2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 2.2087 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6362 0.8336 -2.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2670 2.9266 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 1.3836 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6871 2.9125 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
2 30 1 0 0 0 0
3 24 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 2 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 11 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 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 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclopropyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
4.2 InChl
InChI=1S/C24H28N4O3/c1-29-20-7-5-4-6-19(20)27-10-12-28(13-11-27)24-17-14-21(30-2)22(31-3)15-18(17)25-23(26-24)16-8-9-16/h4-7,14-16H,8-13H2,1-3H3
4.3 InChlKey
SWEOAXMICIJCQC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5
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
