3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
4.6389 0.2909 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 -1.1910 -0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4455 1.9007 1.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 -1.8674 0.4508 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 -0.0811 -0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 -0.0041 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 0.7451 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6341 1.1753 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 -0.2516 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 1.0236 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -0.4312 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 0.5555 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3418 -0.8834 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 -1.4276 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 -0.6497 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 1.5977 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -0.7735 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 1.4464 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 0.2465 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 -1.4213 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 1.2724 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 2.1116 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 0.5687 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9407 -1.1554 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 1.9484 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 0.2119 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -1.3704 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 -0.5491 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 -1.5699 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3608 -0.6382 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 -0.8676 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -2.4916 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 2.1329 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2436 -1.4838 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 2.5410 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 2.2481 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 -1.4578 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4799 -2.1056 -0.8294 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 6 1 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 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 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(1,3-benzodioxol-5-yl)-1,4-dioxaspiro[4.5]decan-8-ol
4.2 InChl
InChI=1S/C15H18O5/c16-14(3-5-15(6-4-14)19-7-8-20-15)11-1-2-12-13(9-11)18-10-17-12/h1-2,9,16H,3-8,10H2
4.3 InChlKey
PLYRZRKIOHFLCH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(CCC1(C3=CC4=C(C=C3)OCO4)O)OCCO2
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
