3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-0.6061 -0.3564 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 0.2838 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1613 0.3905 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7369 -0.2486 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5791 -0.4299 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 0.4265 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7836 -0.4979 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7684 0.4608 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -0.5325 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 0.3644 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 -0.4274 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3474 -0.3911 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5495 0.5332 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7593 0.4246 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 1.0615 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 1.0846 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -1.1659 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7670 -1.1231 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 1.1098 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7798 1.1065 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -1.1360 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 -1.2060 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 0.9820 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 1.0562 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 -1.0864 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 -1.0625 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3689 -1.0128 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 -1.0627 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6130 -1.0509 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5566 1.1426 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 1.2119 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7729 1.0779 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8136 1.0386 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6589 -0.1975 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4861 0.3711 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 35 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethanol
4.2 InChl
InChI=1S/C9H21NO4/c1-10-2-4-12-6-8-14-9-7-13-5-3-11/h10-11H,2-9H2,1H3
4.3 InChlKey
JBLOFIJEJSEJCB-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCOCCOCCOCCO
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
