3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-3.4523 -0.7237 0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 1.4339 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3579 -0.7378 -0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 0.3928 -0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2548 0.4339 -0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0539 -0.5355 0.5680 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7483 1.4807 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -1.0336 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -1.5992 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 1.3417 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 0.6023 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 -1.6739 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 0.2362 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 -0.3228 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 0.7049 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1247 -0.0610 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 0.6580 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 -0.1018 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 2.1506 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 2.0851 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 -2.6087 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 2.3587 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 1.0517 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5119 1.0124 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 0.4771 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 -2.3771 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 -2.2503 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 0.4471 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3225 -1.1763 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -0.6755 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 1.4886 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7748 -0.1273 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 1.1267 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 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
13 14 1 0 0 0 0
13 15 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6R)-11,11-dimethyl-5,10,12-trioxatricyclo[6.5.0.02,6]tridec-7-ene
4.2 InChl
InChI=1S/C12H18O3/c1-12(2)14-6-8-5-11-9(3-4-13-11)10(8)7-15-12/h5,9-11H,3-4,6-7H2,1-2H3/t9-,10-,11-/m0/s1
4.3 InChlKey
UXKOWMPKVXZERP-DCAQKATOSA-N
4.4 Canonical SMILES
CC1(OC[C@@H]2[C@@H]3CCO[C@H]3C=C2CO1)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
