3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-7.3275 0.3396 0.3435 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -1.6658 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -2.7434 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3330 0.3137 -0.6893 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 0.7644 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 -0.3749 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 -0.4582 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 0.7756 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 -0.2602 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 -1.6871 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 1.9407 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -0.5380 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 1.8765 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 -0.8774 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8613 0.6396 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 0.3201 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 1.3676 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 -0.7216 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 1.3735 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8855 -0.7160 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4655 0.3315 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 1.7398 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 2.9136 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 -1.5002 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7954 2.7930 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 -0.1295 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.2946 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 -1.7043 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9455 0.5967 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6858 2.1844 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 -1.5417 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 2.1973 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -1.5353 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 10 2 0 0 0 0
4 9 2 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[N-(4-bromophenyl)-C-methylcarbonimidoyl]chromen-2-one
4.2 InChl
InChI=1S/C17H12BrNO2/c1-11(19-14-8-6-13(18)7-9-14)15-10-12-4-2-3-5-16(12)21-17(15)20/h2-10H,1H3
4.3 InChlKey
HUILAPVHQYKBQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NC1=CC=C(C=C1)Br)C2=CC3=CC=CC=C3OC2=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
