3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.8021 -2.4486 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 0.7991 -1.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.2889 -0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -1.6540 -0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6385 -1.7429 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1356 -0.6933 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 0.1409 0.8120 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9977 -0.5846 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0766 -2.4800 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7907 0.7083 -0.5905 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6467 0.7114 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 -0.5878 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 2.1106 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 2.3924 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 1.7909 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9810 -0.0490 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 -1.5830 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 3.4584 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 -2.3530 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -0.0289 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -1.1880 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 0.9588 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 -0.9650 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -0.3919 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 -1.8619 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 -2.9345 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 -3.2933 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 0.0239 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 0.5475 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 1.0755 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9541 2.8444 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 2.3336 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 2.1033 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -1.9838 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 -2.0238 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5720 4.4092 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7353 3.6286 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 3.1722 1.9242 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 10 1 0 0 0 0
2 16 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5R,8Z,11S)-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-one
4.2 InChl
InChI=1S/C15H20O3/c1-9-5-4-6-15(3)13(18-15)8-11-10(2)14(16)17-12(11)7-9/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12+,13+,15-/m1/s1
4.3 InChlKey
RYQABBMOWVCVPW-PEQUNRPBSA-N
4.4 Canonical SMILES
C/C/1=C/CC[C@@]2([C@@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=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
