3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 0 0 0 0 0 0999 V2000
3.0751 0.9905 -1.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 3.2193 -0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7428 -3.5002 0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 3.4598 -0.1952 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6603 -0.1401 -0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 1.4053 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 -1.8418 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 1.2528 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9144 2.4708 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 1.0721 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 3.7182 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4687 2.3685 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7994 0.4630 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7005 -1.1664 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3070 0.5946 1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8993 -0.4738 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3294 -0.6840 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1621 4.6744 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2441 0.3452 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3509 0.4354 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9040 0.5346 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.1011 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 -0.9310 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1411 -0.6021 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 1.8139 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 0.8582 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -1.9815 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -0.4134 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0106 1.9735 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 -3.3389 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 -4.5537 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -4.8327 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 -5.5237 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 3.6827 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3672 -5.2484 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 0.4003 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 2.2429 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 2.6860 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 0.2902 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3216 0.7443 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 4.0685 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4937 4.5157 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1715 2.1802 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 2.6370 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4026 -0.1869 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3117 1.4397 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9124 -1.4809 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4302 -2.0521 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6149 0.4535 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6478 1.5863 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5240 -0.0008 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5253 -1.1803 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 2.3494 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3569 -1.3698 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9763 -1.2693 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5866 5.4751 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8725 4.4964 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 5.0343 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3126 1.1853 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6793 0.9738 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 -0.6209 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 -0.8041 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -1.1332 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8749 2.7129 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 -1.2961 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -4.7280 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7995 -6.5928 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 4.6867 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9965 3.0282 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 3.7347 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 -4.9613 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0957 -4.7755 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4843 -6.3332 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 29 1 0 0 0 0
2 34 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 53 1 0 0 0 0
7 24 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 1 0 0 0 0
23 63 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 30 1 0 0 0 0
28 65 1 0 0 0 0
30 31 2 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
4.2 InChl
InChI=1S/C28H38N4O3/c1-20-7-8-26(35-20)25-18-23(29-21-9-14-31(2)15-10-21)22-17-27(33-3)28(19-24(22)30-25)34-16-6-13-32-11-4-5-12-32/h7-8,17-19,21H,4-6,9-16H2,1-3H3,(H,29,30)
4.3 InChlKey
RLQLKZTYUYIWDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)C2=NC3=CC(=C(C=C3C(=C2)NC4CCN(CC4)C)OC)OCCCN5CCCC5
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
