3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.2589 -1.9152 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 -1.3669 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 0.8467 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5890 2.5947 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 -0.7311 0.3758 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8930 -1.0507 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7594 -1.0051 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 0.4621 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -0.4836 0.2366 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0963 0.2926 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6219 -2.1523 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -1.3941 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 1.5499 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0423 1.5570 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 0.9124 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0117 0.3892 2.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 1.4942 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -1.3794 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2245 -0.4184 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 0.2183 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3791 0.4419 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -1.9238 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 -2.3370 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3198 -3.0887 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 -0.6115 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8387 -1.5932 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 -2.2985 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 2.4165 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 1.5982 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 0.9675 3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 0.7954 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 -0.6402 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 -2.2258 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 0.9024 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 2.5024 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 1.5564 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 1.7469 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 14 2 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 9 1 0 0 0 0
6 18 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 13 2 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 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 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,2-dihydroxypropyl)-4,4,8-trimethyl-1-oxaspiro[2.5]oct-7-en-6-one
4.2 InChl
InChI=1S/C13H20O4/c1-7-5-9(15)6-12(3,4)13(7)11(17-13)10(16)8(2)14/h5,8,10-11,14,16H,6H2,1-4H3
4.3 InChlKey
LDFIUMMLDMSDPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC(C12C(O2)C(C(C)O)O)(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
