3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
3.5422 -0.3745 0.2813 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 -0.6995 1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 -0.0405 -0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 1.1922 0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 -0.9063 -0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4042 -1.7589 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 1.3481 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -0.9371 0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5179 -0.1696 1.2265 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8609 -1.0419 -0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2160 -1.3141 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 1.2736 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -2.2512 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 -1.9649 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 -1.5410 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6638 -0.3349 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 2.3493 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2992 1.8184 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 1.3405 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 1.9560 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 2.0562 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 -1.8471 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9327 -0.2478 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 -0.1640 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4277 -3.0888 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 -2.5663 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2431 -1.6975 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 -2.8719 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8581 -1.5862 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 -1.2208 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7051 -2.5522 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 0.3262 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 -1.3364 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 0.0155 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0403 3.3539 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 2.0659 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 2.4287 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 2.8197 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1044 1.1587 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 1.8833 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 1.0092 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0830 2.3472 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 0.6868 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0995 1.3813 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 2.0295 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5735 2.9574 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 1.5592 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 3.0653 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3647 2.1240 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
6 11 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
4.2 InChl
InChI=1S/C15H28O5Si/c1-14(2,3)21(6,7)17-9-8-10-11(16)12-13(18-10)20-15(4,5)19-12/h10,12-13H,8-9H2,1-7H3
4.3 InChlKey
TUNLWXTWBZUZOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(OC2C(O1)OC(C2=O)CCO[Si](C)(C)C(C)(C)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
