3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.6058 0.6758 1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -3.3641 0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 1.8574 0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 -0.2008 1.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 2.6331 -0.8791 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 0.7632 -0.8335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2833 0.2838 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 -0.3531 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 0.2562 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -0.1380 -2.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -0.6558 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4262 -0.1872 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 -1.0155 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 -0.6138 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -1.6751 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 -0.5862 -2.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 -2.3646 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 -2.0347 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 2.7456 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 -1.0602 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -2.0138 2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4691 -0.6391 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0367 -1.0754 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 3.7626 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2858 -0.6381 2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1401 -3.1964 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 4.6677 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3079 3.5312 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 4.5567 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 -3.9216 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3800 1.1869 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 1.7963 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 -0.1250 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9334 -0.1346 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -0.7665 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 -0.9142 -3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -2.5684 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6647 -1.3987 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 -3.0599 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -1.3959 3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 -1.8526 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0639 -1.4196 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 0.5905 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6230 3.8509 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7036 -0.2676 3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6204 -1.6530 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 0.0092 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4125 -2.1346 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 -3.6166 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 5.4581 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 3.4009 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 5.2508 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1390 -3.8229 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 -4.9853 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 -3.5215 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 22 2 0 0 0 0
5 19 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 16 2 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
13 18 2 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4-ethoxy-3-methylphenyl)-(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
4.2 InChl
InChI=1S/C25H25N3O2/c1-4-30-21-13-11-19(15-16(21)2)23(28-22-7-5-6-14-26-22)20-12-10-18-9-8-17(3)27-24(18)25(20)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)
4.3 InChlKey
CYNZBLNMIJNBSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C=C1)C(C2=C(C3=C(C=CC(=N3)C)C=C2)O)NC4=CC=CC=N4)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
