3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
8.7901 2.6535 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1650 0.2396 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8681 -0.9805 0.0828 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.9146 -1.9350 -0.4433 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 0.3289 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7851 0.9699 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 5.3076 -0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 -2.0793 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4981 0.3021 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 -2.2460 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 0.2782 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7033 -0.9420 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 -0.9298 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 -2.0389 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7216 1.4818 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1023 -0.9419 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1149 1.4718 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8044 0.2613 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 -2.0116 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -2.7440 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 -1.2537 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -2.7187 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 -1.2284 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5276 -1.9609 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0538 3.1831 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7934 -1.0407 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9051 -0.9564 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2149 -1.3546 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1473 -0.3240 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6050 -2.7040 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4855 1.2260 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4684 -0.6835 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9318 -3.0346 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 2.6136 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8643 -2.0230 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6908 3.4635 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1511 3.1091 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 4.7899 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 4.4514 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4441 -1.8876 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 -3.0379 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 1.0781 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 0.5887 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -2.9438 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -2.6842 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 0.0304 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 -0.9771 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 -1.9357 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 -3.0351 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1892 2.4302 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5832 -1.9146 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3360 -3.3361 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 -0.6796 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0814 -3.2929 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 -0.6402 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 -2.6750 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 4.1205 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1170 3.3910 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6666 2.4883 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8735 -0.8691 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6056 -1.5799 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5203 -1.6277 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9003 -3.5181 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2177 0.0894 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2371 -4.0756 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9020 -2.2725 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4369 3.1156 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 2.4796 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7160 5.4936 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 4.8873 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 26 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
4 56 1 0 0 0 0
5 27 2 0 0 0 0
5 31 1 0 0 0 0
6 29 1 0 0 0 0
6 31 2 0 0 0 0
7 38 2 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 18 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 32 2 0 0 0 0
30 33 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 64 1 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 66 1 0 0 0 0
36 38 1 0 0 0 0
36 67 1 0 0 0 0
37 39 2 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
4.2 InChl
InChI=1S/C32H31N5O2/c1-38-29-19-24-14-18-37(21-25(24)20-30(29)39-2)17-13-22-7-9-26(10-8-22)34-32-27-5-3-4-6-28(27)35-31(36-32)23-11-15-33-16-12-23/h3-12,15-16,19-20H,13-14,17-18,21H2,1-2H3,(H,34,35,36)
4.3 InChlKey
TXKOCTPGTLRGNL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC4=NC(=NC5=CC=CC=C54)C6=CC=NC=C6)OC
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
