3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-1.0293 -1.7778 -0.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 0.9454 -0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7277 0.3583 0.3644 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7304 -0.4323 0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1699 2.0339 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 1.7066 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -0.7216 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 0.0257 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 0.9307 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 -1.5829 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 1.3191 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 -1.3098 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 1.1404 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -1.9080 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4647 -2.2815 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 1.5538 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 0.4037 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6523 -0.3900 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 3.0050 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 2.1655 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 2.5192 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 1.7233 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 -0.0686 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 1.9305 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 0.2444 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 0.6107 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5351 1.3959 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 -1.4113 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6910 -1.3955 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 -2.1765 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 1.3858 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1232 0.8405 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 2.0513 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 -1.1254 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 -2.0483 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2231 -2.8387 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 -3.1156 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 -2.0322 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 1.8127 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 1.5170 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 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 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
4.2 InChl
InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1
4.3 InChlKey
GWHRSRIPLDHJHR-GZBFAFLISA-N
4.4 Canonical SMILES
CC(C)C1CCC(C(C1=O)C(=C)C)(C)C=C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]([C@@H](C1=O)C(=C)C)(C)C=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
