3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
0.7852 -2.3291 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -0.5173 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3115 2.1954 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 1.5287 1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -1.0545 0.0383 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6087 -2.7022 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 -1.4807 0.0219 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0776 0.8277 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8102 -0.5404 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 -0.9930 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5610 -0.0774 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2934 1.2907 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 1.7433 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 1.3410 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 1.6588 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -2.7912 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -0.7726 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 2.6727 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 2.8111 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 1.2862 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 2.7424 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 1.1793 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 -2.8927 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -2.1382 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -3.7831 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 -1.5476 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 0.1435 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -1.1261 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 3.1941 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 1.8462 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6084 3.3777 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
6 7 2 0 0 0 0
7 9 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
M CHG 2 5 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4,5-trimethoxy-2-nitrophenyl)ethanone
4.2 InChl
InChI=1S/C11H13NO6/c1-6(13)7-5-8(16-2)10(17-3)11(18-4)9(7)12(14)15/h5H,1-4H3
4.3 InChlKey
ZHVMCSUVRFDCIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C(=C1[N+](=O)[O-])OC)OC)OC
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
