3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
4.4795 -0.9369 -0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 -1.6780 -0.5762 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8075 0.0324 1.0268 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.5348 -1.7337 1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 0.4046 -0.4502 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7014 -0.5512 0.9248 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4906 0.0616 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 0.2096 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1650 -0.6080 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8429 -1.2681 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 1.0644 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 -0.4433 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 -1.6055 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 0.7271 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3644 -0.4788 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 1.5249 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6045 0.1483 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6899 2.1519 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7670 1.4637 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3785 -0.3403 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 -0.2659 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5640 0.1660 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9726 0.3356 2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4691 0.7674 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1734 0.8522 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0304 1.3980 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 -2.0958 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 2.1077 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 -2.6469 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 1.5274 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 -1.5018 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 2.0882 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 3.1731 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7184 1.9835 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -0.6817 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7952 0.1011 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7450 0.3970 3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4043 1.1695 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8789 1.3194 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
3-nitro-N-(4-phenoxyphenyl)benzamide
4.2 InChl
InChI=1S/C19H14N2O4/c22-19(14-5-4-6-16(13-14)21(23)24)20-15-9-11-18(12-10-15)25-17-7-2-1-3-8-17/h1-13H,(H,20,22)
4.3 InChlKey
GDWKBKTVROCPNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)[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
