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
-2.4182 0.5850 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 -1.4806 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 0.1236 -0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3903 -0.0195 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 0.3649 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -0.0544 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 -0.2855 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 1.9369 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -2.0255 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 -0.7414 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 1.3563 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 2.5248 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3769 -3.5282 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6219 -0.2394 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 1.4831 3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 0.0831 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 1.4529 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 0.2338 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 -1.3729 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 1.9768 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 2.5322 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 -1.7883 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 -1.5978 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7956 -0.7580 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 -1.7575 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 1.7974 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5981 1.9034 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5974 2.4853 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6812 1.9489 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 3.5648 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 -3.7866 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3814 -3.9679 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 -3.9815 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -0.2062 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 0.7810 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 -0.8841 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7875 1.0399 3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 0.9437 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7342 2.5319 3.3355 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 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1,3,3-tetraethoxypropane
4.2 InChl
InChI=1S/C11H24O4/c1-5-12-10(13-6-2)9-11(14-7-3)15-8-4/h10-11H,5-9H2,1-4H3
4.3 InChlKey
KVJHGPAAOUGYJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(CC(OCC)OCC)OCC
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
