3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 0 0 0 0 0 0999 V2000
-1.0098 -4.6165 0.5362 F 0 0 0 0 0 0 0 0 0 0 0 0
-10.4273 1.4691 1.3916 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5746 3.5605 -0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 0.2371 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9782 -2.0999 0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5377 1.1271 -0.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7726 1.0161 1.4008 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6787 -0.5090 -1.5281 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 -2.0350 -0.2932 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0624 -0.8893 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6716 0.0371 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8595 1.6424 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4510 0.5013 1.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6375 2.1071 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7978 0.6815 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5139 1.4602 2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 0.6760 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7208 0.3185 3.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 1.8488 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3487 -0.5531 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6145 0.5928 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 1.8003 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 -1.7522 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 0.5107 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -0.7016 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 -1.8344 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1262 -0.7826 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 -2.4048 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2613 1.4034 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8535 2.4120 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2759 0.1380 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3118 2.4703 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5541 3.7582 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4649 0.2726 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 -1.8279 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -1.4660 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 2.2701 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8825 1.1327 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9866 -3.7056 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4289 -1.0692 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 -3.1288 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -4.0677 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1783 -0.8294 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6826 -0.3006 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7463 2.5008 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4378 0.8782 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5364 -0.3743 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8710 1.2621 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1327 2.9731 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6308 2.4404 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9644 1.3699 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1403 -0.3024 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5031 1.8172 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0129 2.2948 3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8071 0.0653 4.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0987 -0.5810 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4632 0.6119 4.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 2.7839 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 2.7103 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 1.4034 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -2.6517 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 -2.7967 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 -2.7890 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0960 2.6333 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7827 2.0885 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2392 4.5403 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0482 4.1173 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7840 -0.4969 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 -0.4459 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3579 3.0404 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9878 1.0496 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 0.0387 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 -3.4861 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -5.0810 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 29 1 0 0 0 0
2 32 1 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 27 2 0 0 0 0
5 40 2 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 16 1 0 0 0 0
8 17 2 0 0 0 0
8 20 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 63 1 0 0 0 0
10 35 1 0 0 0 0
10 40 1 0 0 0 0
10 72 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 19 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 22 2 0 0 0 0
19 58 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 59 1 0 0 0 0
23 26 2 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 62 1 0 0 0 0
28 36 1 0 0 0 0
28 39 2 0 0 0 0
29 30 2 0 0 0 0
29 34 1 0 0 0 0
30 37 1 0 0 0 0
31 34 2 0 0 0 0
31 38 1 0 0 0 0
31 40 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
35 36 2 0 0 0 0
35 41 1 0 0 0 0
36 69 1 0 0 0 0
37 38 2 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
39 42 1 0 0 0 0
41 42 2 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
4.2 InChl
InChI=1S/C32H32FN5O4/c1-2-37-11-13-38(14-12-37)20-25-6-3-21-17-22(4-9-27(21)34-25)32(40)36-28-19-24(7-8-26(28)33)35-31(39)23-5-10-29-30(18-23)42-16-15-41-29/h3-10,17-19H,2,11-16,20H2,1H3,(H,35,39)(H,36,40)
4.3 InChlKey
UBALMDIKIGDHJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)CC2=NC3=C(C=C2)C=C(C=C3)C(=O)NC4=C(C=CC(=C4)NC(=O)C5=CC6=C(C=C5)OCCO6)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
