3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
4.5706 -3.6597 1.5243 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 -2.4971 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2035 5.0676 1.7529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1597 -0.8596 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 -2.0560 0.0947 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 -0.9051 0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6815 4.0107 -0.4003 N 0 0 3 0 0 0 0 0 0 0 0 0
4.2193 -3.3116 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1665 -3.7412 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 -4.4428 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 -0.9725 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 -2.0063 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 -1.0119 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 -0.1751 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 -1.5831 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 -0.7559 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 -0.8578 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1361 -0.4292 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 0.3520 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 0.2749 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2497 -1.2197 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5887 1.5914 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3064 0.8763 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 1.4653 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 2.7651 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 2.7016 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5339 -0.7047 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 1.3913 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7044 0.6009 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 4.0838 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 5.2365 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 -3.2330 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3276 4.0049 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2914 -3.1113 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -4.2717 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 -4.2855 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -5.4459 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 -2.0060 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 -0.0039 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4823 -1.6174 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 -0.1779 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 0.8754 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -2.6486 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 -1.4991 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 -1.7490 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 -0.1090 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 1.6021 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 1.5123 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 1.4420 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 3.5830 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4448 -1.2585 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7234 2.4078 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7038 1.0032 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 3.3357 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 5.0477 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 6.1186 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 5.2469 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0767 5.3735 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9892 -4.2251 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8852 -3.3851 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8787 -2.7787 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 3.0634 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 4.1090 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 4.9947 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 21 1 0 0 0 0
2 32 1 0 0 0 0
3 33 1 0 0 0 0
3 64 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 17 2 0 0 0 0
6 12 2 0 0 0 0
6 20 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 27 2 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 28 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
4.2 InChl
InChI=1S/C26H31FN4O2/c1-30(15-16-32)19-7-8-22-21(17-19)24(29-25(28-22)26(27)11-12-26)31-13-9-18(10-14-31)20-5-3-4-6-23(20)33-2/h3-8,17-18,32H,9-16H2,1-2H3
4.3 InChlKey
BLWXTJQMEBQCIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCO)C1=CC2=C(C=C1)N=C(N=C2N3CCC(CC3)C4=CC=CC=C4OC)C5(CC5)F
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
