3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 1 0 0 0 0 0999 V2000
1.0237 1.8984 -0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 1.8160 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -0.0547 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 -0.7768 -0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.8615 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -2.5608 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 3.0977 -0.0947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1454 2.8753 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 1.5512 -0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4188 2.1536 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 0.8413 -0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3321 3.4325 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 0.1335 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 2.5763 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 1.0450 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -1.3769 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 -2.0944 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 -2.1400 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 -2.8764 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 -3.4726 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 -4.2069 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 3.9235 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 2.5959 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 3.8012 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 1.6051 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 2.5791 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 2.8612 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 0.4353 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 2.5601 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 3.7630 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 4.2407 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 0.0365 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 -0.1090 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 2.3299 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 3.5826 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 2.6251 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0279 1.4210 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 0.0970 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 1.7513 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2838 -1.6051 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 -2.3565 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 -4.0323 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -4.0359 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 -4.7801 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 -4.7553 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 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
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
4.2 InChl
InChI=1S/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3
4.3 InChlKey
LJRSZGKUUZPHEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC(C)COC(=O)C=C)OCC(C)OC(=O)C=C
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
