3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-4.8363 3.2897 1.3753 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 2.0503 -1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 -1.9403 1.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 -0.1213 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 0.5819 -0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -2.1875 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 -0.3318 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 0.0074 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 0.4051 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 -0.9641 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3951 -0.6898 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 1.3233 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 1.1467 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 -0.8665 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 0.0518 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 -1.5915 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 1.2746 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 -0.6267 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 -2.4749 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 1.5852 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4239 0.6331 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 3.1642 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -2.8309 1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7310 -0.8878 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 1.5406 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -1.3605 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 2.1777 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 -1.8941 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 2.0315 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9174 -1.3550 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 -3.4718 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4516 0.8508 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 3.7628 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9064 2.8273 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 3.7873 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 -3.6292 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -2.3379 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -3.3095 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7771 -0.9367 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6838 -0.4121 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -1.9067 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 2 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-N-(3,4,5-trimethoxyphenyl)quinolin-4-amine
4.2 InChl
InChI=1S/C18H17BrN2O3/c1-22-16-9-12(10-17(23-2)18(16)24-3)21-15-6-7-20-14-5-4-11(19)8-13(14)15/h4-10H,1-3H3,(H,20,21)
4.3 InChlKey
AUOSKLDNVNGKRR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)NC2=C3C=C(C=CC3=NC=C2)Br
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
