3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.7932 4.1600 0.7265 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -3.1913 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1057 1.6238 -2.3579 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7552 -0.4731 -2.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 -0.5855 1.4640 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 -1.6155 -0.9911 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 0.5158 -1.7920 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2655 -0.9164 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 0.0613 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -2.2341 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 -0.3376 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 -0.1755 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 1.4042 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 -2.5286 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5590 -0.0315 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 -3.3141 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 0.6401 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8620 0.3762 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 0.0884 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1662 0.6343 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3422 0.4960 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 2.3551 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0349 1.9693 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 1.0785 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 -0.6589 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 1.7221 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6902 -3.5373 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -0.2325 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -3.2629 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -4.3062 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -0.0198 3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 0.3575 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 0.6971 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7707 2.6927 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1647 2.0229 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 1.2424 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6942 0.3160 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 -3.9010 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 20 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 22 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
[6-bromo-4-(4-methyl-3-nitroanilino)quinolin-3-yl]methanol
4.2 InChl
InChI=1S/C17H14BrN3O3/c1-10-2-4-13(7-16(10)21(23)24)20-17-11(9-22)8-19-15-5-3-12(18)6-14(15)17/h2-8,22H,9H2,1H3,(H,19,20)
4.3 InChlKey
UDIDKECKYFSPQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC2=C3C=C(C=CC3=NC=C2CO)Br)[N+](=O)[O-]
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
