3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.1106 -2.6228 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 1.3327 1.9528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 -1.5374 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3899 -1.1726 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 0.0742 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 -1.9362 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9789 -1.4416 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 -0.1476 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2074 -2.7028 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1294 1.3514 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 1.9881 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 2.1961 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7313 1.0916 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 -0.0229 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 3.4475 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 -1.2101 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 1.3124 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -0.6738 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3826 -2.0150 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 -1.0212 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -0.0536 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 0.1517 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5902 -1.3118 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7377 -2.2239 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 -2.9640 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 -3.5978 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -2.4470 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 1.6013 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8056 2.9472 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5206 1.5568 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 4.3321 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7313 3.5441 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 3.4515 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 -1.2830 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 -1.0933 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 -2.1631 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 1.5375 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 1.2886 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 2.1374 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 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 12 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 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
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z,10S)-6,10-dimethyl-3-propan-2-ylidenecyclodec-6-ene-1,4-dione
4.2 InChl
InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6-/t12-/m0/s1
4.3 InChlKey
ZYPUZCWWTYIGFV-DSDFTUOUSA-N
4.4 Canonical SMILES
CC1CCC=C(CC(=O)C(=C(C)C)CC1=O)C
4.5 lsomeric SMILES
C[C@H]1CC/C=C(\CC(=O)C(=C(C)C)CC1=O)/C
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
