3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
3.9864 -0.2195 -0.4159 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 0.7528 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9420 0.9682 0.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -1.3746 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -0.2537 -0.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9451 -1.9540 2.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 0.1586 -0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9181 -0.0111 1.0601 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6390 -1.2494 -0.6145 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4603 -1.4347 0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2413 -2.1946 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 1.4775 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 2.9491 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2438 1.3089 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 0.8838 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3267 -0.8870 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8360 -1.0267 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6522 -1.9444 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8920 0.4624 -1.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 0.3684 2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9282 2.3316 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9117 0.8885 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 0.8343 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 0.1270 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -1.4949 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2757 -1.4819 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5189 -2.3908 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 -3.1631 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 -2.9093 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7456 -1.4059 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3934 3.3759 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 3.5345 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 3.0679 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5214 0.2497 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0275 1.8253 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2355 1.6811 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 0.1684 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0666 -1.4627 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 -0.6813 -2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0933 -2.0823 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1643 -2.3815 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 -2.6029 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 -1.9232 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 1.4616 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9688 0.5209 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -0.1872 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 1.0159 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -0.6439 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 0.3499 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 2.9771 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 2.3871 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 2.7712 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4794 1.2707 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 1.5342 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2954 -0.1096 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 12 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 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 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
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 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 20 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4S,6R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
4.2 InChl
InChI=1S/C16H33NO4Si/c1-15(2,3)22(6,7)19-9-8-18-12-10-11(17)13-14(12)21-16(4,5)20-13/h11-14H,8-10,17H2,1-7H3/t11-,12+,13+,14-/m1/s1
4.3 InChlKey
UGMXRTTVIZNRAK-ZOBORPQBSA-N
4.4 Canonical SMILES
CC1(OC2C(CC(C2O1)OCCO[Si](C)(C)C(C)(C)C)N)C
4.5 lsomeric SMILES
CC1(O[C@H]2[C@@H](C[C@@H]([C@H]2O1)OCCO[Si](C)(C)C(C)(C)C)N)C
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
