3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-1.7136 -3.5552 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -2.6554 -1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 0.5108 0.3698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 0.0632 -1.2605 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -0.3603 0.8818 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 0.3991 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 -0.0638 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 1.0679 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 1.6763 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 -0.5319 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 0.1762 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 0.8710 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 0.2860 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 0.4009 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2109 -1.3339 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 0.1749 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 0.2897 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 2.3674 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 3.4742 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3960 1.9955 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4412 2.7553 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 -1.5838 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3939 -1.4265 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 3.2877 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -2.5469 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 4.8514 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -4.8041 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -5.7853 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 1.4081 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 2.0760 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 -1.0064 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 -0.1073 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 0.0778 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 0.2940 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 0.4772 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 0.0904 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 0.2898 -2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1174 2.5358 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3250 1.8761 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 3.6282 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7610 2.3991 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 3.0816 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5284 -2.3605 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 -1.1472 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2865 -2.0645 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 -2.3801 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5540 4.1375 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 5.1280 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 5.5872 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2155 4.9166 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 -4.6518 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 -5.1909 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -5.9317 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -5.4019 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 -6.7530 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 25 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 2 0 0 0 0
5 23 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 22 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 23 2 0 0 0 0
15 25 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[4-(diethylamino)anilino]-6-methylquinoline-3-carboxylate
4.2 InChl
InChI=1S/C23H27N3O2/c1-5-26(6-2)18-11-9-17(10-12-18)25-22-19-14-16(4)8-13-21(19)24-15-20(22)23(27)28-7-3/h8-15H,5-7H2,1-4H3,(H,24,25)
4.3 InChlKey
RIWXBJCWHVMATR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)NC2=C3C=C(C=CC3=NC=C2C(=O)OCC)C
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
