3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
-4.2406 1.4507 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7066 -2.6864 0.4645 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.4716 -1.3035 -1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8025 -1.5622 -0.0561 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0878 -0.2616 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0905 0.5568 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 -0.1074 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 0.3766 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4753 -1.0136 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 1.2616 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -0.8374 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 1.1191 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 0.1515 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2594 1.9544 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8679 -1.7108 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 0.8546 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 0.0194 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 1.8223 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 0.7166 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 -0.3550 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0869 -0.4457 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0082 0.0331 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 -1.3197 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2172 0.3012 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 1.6186 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6096 -0.3565 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8454 0.9392 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 -0.6776 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 0.5979 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1760 -2.0608 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3857 -0.7808 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 2.3128 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 1.0079 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0286 -1.0923 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2270 0.2115 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 -0.5055 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 2.7107 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8160 -1.4566 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6159 -2.7701 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9010 -1.5699 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 -0.7452 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9486 2.4850 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -0.1329 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1941 -1.3256 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0599 -0.6438 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6640 0.4695 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 4 1 0 0 0 0
3 4 2 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
M CHG 2 2 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
3-nitro-1-(4-octylphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(20)21/h9-12H,2-8,13-14H2,1H3
4.3 InChlKey
NJNSEIUIBRRLDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)CC[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
