3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
0.0874 -2.7202 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 -1.5816 0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2098 -0.9330 -0.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 1.1021 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 2.5721 1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 0.9916 1.3585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 4.6004 -0.4434 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 -3.4533 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 -2.9610 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 -3.1264 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6483 -1.0598 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -2.3114 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 0.4086 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 -0.1196 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 2.4911 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 1.3389 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 3.1689 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 1.5924 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 -4.5215 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7192 -3.2927 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 -3.5337 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4167 -3.0816 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 -4.1929 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 -2.9475 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 -1.6091 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 -1.1684 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -2.4754 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 -2.6120 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 0.8261 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5499 0.5203 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 -0.4076 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 -0.2676 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6531 2.9145 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5557 2.6363 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 1.9934 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 1.5958 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5968 2.7320 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6672 2.9845 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4294 5.0121 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 5.0420 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 2.7323 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 18 2 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 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 13 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 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 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoic acid
4.2 InChl
InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14)
4.3 InChlKey
DKUZHSDZSMQOGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCOCCOCCN)C(=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
