3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-0.9627 1.3692 -0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 -1.4949 0.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.7242 0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 3.5995 -0.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3200 0.9605 -1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 0.3791 0.4165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5129 -1.0116 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 0.8820 0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9242 -1.6009 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 0.3710 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7644 2.3898 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -0.1823 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 2.5561 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 -0.9720 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -3.1079 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 0.4036 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -1.2902 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 -2.5268 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0171 -0.9917 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 -1.6925 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 0.6100 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 1.3786 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 -0.2593 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 2.8873 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 2.8324 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4466 -0.2508 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 0.4758 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -1.1140 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 -1.4237 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8248 0.0991 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 -3.3046 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3337 -3.6222 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 -3.5690 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 -1.5593 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -0.5570 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 -2.9867 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -2.2767 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 -3.2617 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 13 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (4S,5S)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylate
4.2 InChl
InChI=1S/C13H20O5/c1-4-16-11(15)9-7-10(14)18-13(9)5-6-17-12(2,3)8-13/h9H,4-8H2,1-3H3/t9-,13+/m1/s1
4.3 InChlKey
RGRGZCJAQQQFQX-RNCFNFMXSA-N
4.4 Canonical SMILES
CCOC(=O)[C@H]1CC(=O)O[C@]12CCOC(C2)(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
