3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-2.7209 0.0387 -0.0729 Si 0 0 0 0 0 0 0 0 0 0 0 0
6.1094 0.1850 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5514 -0.2841 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 1.4780 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 -1.2407 -1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 0.0289 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9151 -0.4245 -0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4523 0.8520 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 -0.4179 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 -0.1069 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 -0.1025 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4237 -0.2728 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 2.7123 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -2.5716 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3255 0.1260 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 -1.3359 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9402 1.7801 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9272 0.8112 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 -1.3592 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 0.4097 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 -0.9151 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 0.8218 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1253 -1.0236 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 0.7250 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 -1.2147 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 0.5574 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7646 3.5215 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 2.8141 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 2.8236 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0908 -3.2458 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 -2.7198 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 -2.8367 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 1.0700 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5777 -0.7210 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9980 0.1029 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 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
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
trimethoxy-[3-(oxiran-2-ylmethoxy)propyl]silane
4.2 InChl
InChI=1S/C9H20O5Si/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3
4.3 InChlKey
BPSIOYPQMFLKFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CO[Si](CCCOCC1CO1)(OC)OC
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
