3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
1.1775 0.9714 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9047 3.2428 0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 0.8319 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 -1.0232 -0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 -0.0761 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3978 0.4681 -0.9559 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0149 -0.2560 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 -1.3782 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 -0.7817 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8625 -1.9053 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 -2.0755 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 1.9714 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 2.1689 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 0.1358 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 -1.5718 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 -0.7225 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 0.1178 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 0.6967 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -0.9535 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -2.1534 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1480 -1.2214 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 -0.0251 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 -0.9529 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -2.8669 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 -1.2161 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 -2.8703 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 -2.3940 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 2.5501 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3717 2.3077 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7951 -1.5305 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2020 -1.6339 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 -2.5881 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 -0.6938 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 0.2828 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 -1.1886 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-N-ethyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
4.2 InChl
InChI=1S/C12H19NO3/c1-2-13-11(15)9-8-10(14)16-12(9)6-4-3-5-7-12/h9H,2-8H2,1H3,(H,13,15)/t9-/m1/s1
4.3 InChlKey
FLWJKXIIBXWDDI-SECBINFHSA-N
4.4 Canonical SMILES
CCNC(=O)[C@H]1CC(=O)OC12CCCCC2
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
