3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
6.0776 3.3293 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 -1.6052 -1.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6808 -0.9036 0.1466 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.6201 1.1375 -0.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -0.0268 0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -0.1882 -0.5199 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 0.2367 0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0470 0.1286 -0.1813 N 0 3 0 0 0 0 0 0 0 0 0 0
3.2425 -0.0722 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3909 1.1516 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -1.1548 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 -1.2174 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -1.2617 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 1.0285 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 2.1894 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 -2.1931 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -0.1608 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 0.9842 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -2.4993 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 0.2096 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5960 -0.9267 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 1.3194 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6383 0.1560 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 -0.9537 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 1.2926 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0949 1.5603 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4510 0.9049 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 -1.5868 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3310 -0.8154 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 -2.0956 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 1.9460 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 2.5199 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7183 1.7930 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 -3.0351 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 -2.5919 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 1.8466 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2370 -2.8401 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0919 -3.3256 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -2.3113 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 3.6942 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1984 -1.3186 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -1.7950 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 2.2089 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5122 -1.8561 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 2.1755 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 17 1 0 0 0 0
7 20 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-[N-(2-hydroxyethyl)-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol
4.2 InChl
InChI=1S/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3
4.3 InChlKey
ADCWDMYESTYBBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=CC=C(C=C2)[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
