3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
0.9132 -2.2739 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 -1.7714 -0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 -0.1800 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 0.8970 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 3.2839 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 3.3602 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 -3.3240 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -3.0079 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -2.5287 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 -1.4351 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -1.3776 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 -0.1124 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 0.9404 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 2.1581 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 2.1820 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 3.1895 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0807 -3.3985 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 -4.2738 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 -3.8083 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -2.9151 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 -2.6144 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 -3.4639 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1502 -1.3448 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 -2.2179 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 -1.2654 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -1.5709 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5033 0.1492 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -0.1903 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 1.0556 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5130 0.7762 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7808 2.0925 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 2.4432 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 2.0544 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 2.3171 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 4.1741 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8689 2.8877 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 4.1867 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 3.4982 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9696 3.5711 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 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 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethanol
4.2 InChl
InChI=1S/C10H23NO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h12H,1-11H2
4.3 InChlKey
DEOUHEFHTMMUCM-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCOCCOCCO)N
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
