3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
3.8940 0.1414 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 2.4006 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -2.3235 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 2.0931 -1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6359 -0.0023 1.1401 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.7208 -1.9010 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0261 -4.6376 -1.0356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 -0.6520 0.6401 N 0 3 0 0 0 0 0 0 0 0 0 0
4.2884 1.3475 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 2.5245 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 -0.9975 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9902 -2.2479 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 3.4930 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 3.3052 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -3.4685 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 1.4226 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 -3.4876 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 2.1242 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 0.0339 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 0.0482 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 1.4370 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -0.6533 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 1.3366 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 1.4275 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 2.5243 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 3.4616 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5383 -0.9390 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 -1.0235 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 -3.1345 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 -2.2009 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0123 3.5146 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 4.4339 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3366 4.1452 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1499 3.2668 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 -3.4250 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 -4.3733 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -3.5035 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 -2.5717 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3486 3.2072 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 -0.5074 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 2.0163 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4818 -1.7348 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 -4.6559 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -5.4973 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 17 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine
4.2 InChl
InChI=1S/C14H22N2O6/c15-5-6-19-7-8-20-9-10-21-11-12-22-14-3-1-13(2-4-14)16(17)18/h1-4H,5-12,15H2
4.3 InChlKey
OHCVYJCLAQBYKN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCOCCOCCOCCN
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
