3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-3.9413 0.5681 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 -0.9958 1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 -0.6084 0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9187 0.2885 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0881 -1.9272 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8380 1.4745 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 1.0053 -0.0718 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0655 -0.8573 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -0.1508 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -1.6868 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 -2.7385 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 2.1810 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2479 -0.9176 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 -0.1107 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8023 1.0346 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8116 1.8641 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 1.5769 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 -0.0795 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 -0.2430 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 0.6972 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1042 -2.5127 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 2.0879 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 2.0981 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -1.6467 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 -0.4182 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1007 -1.1827 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -2.6551 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 -2.9262 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -3.7248 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 -2.2914 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0889 3.0046 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 1.8906 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 2.5590 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 -0.2498 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -0.4782 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 1.9592 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 1.4096 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4143 2.8646 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 2.6557 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3731 1.4591 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 1.1033 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 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 11 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(1R,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H24O2/c1-11(2)9-14(16)10-12(3)13-5-7-15(4,17)8-6-13/h5,7,9,12-13,17H,6,8,10H2,1-4H3/t12-,13+,15-/m0/s1
4.3 InChlKey
OZDOAMOSJAOPRV-GUTXKFCHSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CCC(C=C1)(C)O
4.5 lsomeric SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1CC[C@@](C=C1)(C)O
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
