3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.5775 0.7546 0.9577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 -0.9218 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 -0.9221 0.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 0.7558 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2436 1.2768 -0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 1.2763 0.3593 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8532 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 0.0377 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2180 -1.7278 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 -1.7281 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 0.0390 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6473 -0.1406 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6470 -0.1398 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 0.6946 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 0.6950 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0950 -0.1819 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 -0.1819 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2948 0.6339 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2951 0.6336 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4145 0.7741 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 -0.5630 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -2.4630 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 -2.2870 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -2.4625 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0533 -2.2881 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 0.7757 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 -0.5606 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 -0.8030 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8318 -0.8012 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 1.3756 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 1.3375 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 1.3752 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 1.3387 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9029 -0.7869 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -0.8779 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9031 -0.7876 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 -0.8772 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 18 3 0 0 0 0
6 19 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 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 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-(2-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile
4.2 InChl
InChI=1S/C13H18N2O4/c14-5-1-3-11-16-7-13(8-17-11)9-18-12(19-10-13)4-2-6-15/h11-12H,1-4,7-10H2
4.3 InChlKey
BNAMIPLIODPZLE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2(COC(O1)CCC#N)COC(OC2)CCC#N
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
