3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-5.5046 1.0927 -0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0893 -1.4187 0.8877 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 2.3643 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3828 1.9455 -0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2057 -0.6923 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 0.7898 0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6309 0.0329 0.4799 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 0.6655 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3022 -1.6349 0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 -3.2997 0.5289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -0.5421 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 1.6757 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 -0.9709 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 1.4332 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 1.2431 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5098 0.2795 0.2159 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9709 -0.3237 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1071 -0.4986 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6625 0.3934 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 0.3284 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 -0.8290 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5967 -1.0009 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 -1.9378 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 1.2947 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5860 0.9577 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 -1.3418 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1226 -1.5083 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4802 0.9638 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8932 -0.3557 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7739 0.2840 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0393 -0.9495 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9869 2.6049 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6571 -1.0453 -1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 -0.5038 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 -1.2886 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 1.4830 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 2.7215 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 -1.1060 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -1.9424 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0833 1.6792 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9724 2.1099 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 -0.3808 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3448 -1.0765 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5848 0.1630 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 2.3333 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3834 1.9136 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3058 -2.3628 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3414 -2.4650 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4917 0.7181 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9633 -1.4734 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -3.9285 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -3.6784 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5438 1.8914 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2277 3.1110 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6845 3.3540 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1224 -1.9280 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7232 -1.2810 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5208 -0.2095 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 17 2 0 0 0 0
8 20 1 0 0 0 0
9 17 1 0 0 0 0
9 23 2 0 0 0 0
10 23 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 27 2 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
24 28 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
4.2 InChl
InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m1/s1
4.3 InChlKey
RUZYUOTYCVRMRZ-HXUWFJFHSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)[C@H]4COC5=CC=CC=C5O4)N)OC
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
