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
0.1561 -2.8177 1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 1.3003 -1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 2.2819 1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 -2.0917 0.0236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6619 0.1051 -0.2401 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8036 1.3405 -0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1624 -1.3876 1.2657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7713 -2.2517 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 -1.0845 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4404 1.5397 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -0.7497 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -2.3580 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 2.2434 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 0.4316 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 1.5024 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 0.5989 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7141 -0.4086 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 1.8057 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 -0.1255 0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5586 -0.9153 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 -2.3569 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -3.1835 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 -0.8217 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 -1.4174 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 2.5207 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2194 0.8008 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2706 -1.5216 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7036 -0.4015 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6104 -2.5932 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 -3.2176 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 -1.4962 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 1.8729 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 3.2645 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2654 2.3058 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 -1.0763 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 0.1015 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 -1.0060 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 2.1651 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 1.5412 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0912 2.6655 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 15 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 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
1,6-dimethyl-9-propan-2-ylidene-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-one
4.2 InChl
InChI=1S/C15H22O3/c1-9(2)10-7-13-14(3,18-13)6-5-12-15(4,17-12)8-11(10)16/h12-13H,5-8H2,1-4H3
4.3 InChlKey
GTHJHHZMCSHKDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C1CC2C(O2)(CCC3C(O3)(CC1=O)C)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
