3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-2.3723 1.8927 -2.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -2.0997 -2.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 0.9917 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 1.5045 0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -0.6818 -0.6608 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 1.5440 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 2.6484 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 0.8649 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 -0.4841 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 2.5853 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 0.4290 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 1.5037 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3773 0.4596 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 -1.6504 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9562 3.7924 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 3.6826 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 -1.2553 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 4.8755 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 4.8201 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -2.2413 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 -2.1102 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 -1.9574 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 -1.1246 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 -3.3193 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2056 -3.1881 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9488 -3.7926 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3216 -2.5217 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4001 -1.6890 2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 -2.3877 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8403 -1.0912 -2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0165 1.0070 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7278 1.6718 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 -0.5012 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -0.6067 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3242 -0.4345 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 0.6832 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 3.8654 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 3.6639 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0356 -1.0679 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0016 5.7580 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 5.6607 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -1.8850 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4589 -1.6447 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -0.5967 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 -3.7905 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 -3.5563 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -4.6319 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0990 -3.0682 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4549 -1.5873 3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 -2.8280 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6919 -1.3321 -3.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 -0.1092 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 -1.0693 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 10 1 0 0 0 0
4 13 2 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methoxyanilino)-N-(2-phenylethyl)quinoline-4-carboxamide
4.2 InChl
InChI=1S/C25H23N3O2/c1-30-23-14-8-7-13-22(23)28-24-17-20(19-11-5-6-12-21(19)27-24)25(29)26-16-15-18-9-3-2-4-10-18/h2-14,17H,15-16H2,1H3,(H,26,29)(H,27,28)
4.3 InChlKey
NYAMGFVZYYAINJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1NC2=NC3=CC=CC=C3C(=C2)C(=O)NCCC4=CC=CC=C4
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
