3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
3.6325 0.6609 0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 -1.3977 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7523 -0.3106 1.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 1.1804 0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6302 0.0601 1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6463 0.4326 -0.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6742 0.8943 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 1.1754 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0908 0.9312 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -1.0492 -0.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4967 -1.4122 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 2.5833 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 -1.9421 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 -1.9921 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 -0.2911 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 1.2545 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 2.1258 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 -2.9035 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 0.3015 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 0.5369 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -0.1309 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 1.5339 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0143 2.2547 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 0.9277 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 -1.1806 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 -1.9102 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -1.6935 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4516 3.3082 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8503 2.7537 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 2.7884 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 -1.3815 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1314 -2.9703 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 2.1240 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 1.4817 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 0.4141 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6027 2.9883 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 1.8818 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 2.4326 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 -2.9727 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4041 -3.6040 -1.1498 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 15 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 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 18 2 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one
4.2 InChl
InChI=1S/C15H22O3/c1-9-5-6-11-15(4,18-11)8-7-10-12(9)17-13(16)14(10,2)3/h10-12H,1,5-8H2,2-4H3
4.3 InChlKey
RJLKXMONMKZDGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(O3)CCC(=C)C2OC1=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
