3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-2.1318 2.3310 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 -2.6776 -0.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 0.1574 2.3759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 1.6561 -0.7225 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9231 1.2142 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3000 2.5156 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 1.7705 -0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5720 -0.1039 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 1.0206 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 -1.2930 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 2.7676 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 -1.6498 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 0.0105 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 -1.1121 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -0.2762 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5507 -1.8470 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -2.7906 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -1.6932 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 1.1010 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 1.4697 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 2.9335 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2988 3.3677 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 1.0570 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1547 1.7499 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 0.5381 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -2.1775 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -1.0824 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 3.5338 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 2.2561 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 3.2717 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 0.5608 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1632 -1.2537 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9578 -3.5731 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 -1.6456 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 -2.5450 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 -0.7925 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
14 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,6S,8R)-8,12-dimethyl-3-methylidene-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-1(11),12-dien-10-one
4.2 InChl
InChI=1S/C15H18O3/c1-8-4-11(16)14-10(3)7-17-12(14)6-9(2)15-13(5-8)18-15/h7-8,13,15H,2,4-6H2,1,3H3/t8-,13-,15-/m0/s1
4.3 InChlKey
DHQZOOQNUWHCML-IIRLODAESA-N
4.4 Canonical SMILES
CC1CC2C(O2)C(=C)CC3=C(C(=CO3)C)C(=O)C1
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H](O2)C(=C)CC3=C(C(=CO3)C)C(=O)C1
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
