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
-0.6728 1.0180 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5805 0.0886 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8113 -3.5506 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -2.5449 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -0.0917 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 -0.2095 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 1.0532 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4323 -0.1318 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 -1.4061 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.3817 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.0395 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6315 2.3177 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 -1.1787 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0888 0.9900 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8166 1.3054 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0186 2.4426 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -1.1045 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 1.0643 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2221 0.0169 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1828 1.2633 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -2.2934 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 -0.8329 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 3.2079 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -2.0582 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 1.8165 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8985 1.4025 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 3.4244 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 -1.9207 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9233 1.9626 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 1.3624 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 1.1511 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 2.1585 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -4.3478 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 33 1 0 0 0 0
4 9 2 3 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-methoxyphenyl)chromen-4-ylidene]hydroxylamine
4.2 InChl
InChI=1S/C16H13NO3/c1-19-12-8-6-11(7-9-12)16-10-14(17-18)13-4-2-3-5-15(13)20-16/h2-10,18H,1H3
4.3 InChlKey
BOHFFKCXNBCTPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=NO)C3=CC=CC=C3O2
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
