3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
-1.6523 -2.2727 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -2.5424 0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6548 0.3392 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.3444 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 2.8241 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3832 3.1655 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 1.9649 -1.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1855 -3.4463 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -2.0096 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 -3.6739 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 -0.7498 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 -2.7104 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 1.5473 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 -1.4767 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 2.6690 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 0.8478 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5113 3.8507 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 2.0178 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7885 -4.3092 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -3.3080 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 -2.8543 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 -1.8679 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3555 -3.7943 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 -4.5751 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5095 -0.5474 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3187 -0.8768 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 -3.5952 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -2.8407 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 1.7753 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8786 1.4327 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2372 -1.6006 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -1.3218 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 3.6030 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 2.4196 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 1.0200 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 0.7645 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 3.9280 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 4.8121 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 3.6075 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 3.9467 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 18 2 0 0 0 0
8 10 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 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 14 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 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 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
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]acetic acid
4.2 InChl
InChI=1S/C11H22O7/c1-14-2-3-15-4-5-16-6-7-17-8-9-18-10-11(12)13/h2-10H2,1H3,(H,12,13)
4.3 InChlKey
DDTZAHIJJCRGFT-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOCCOCCOCCOCC(=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
