3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
0.7454 -1.5180 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 0.6505 -0.8293 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2954 -0.4548 -0.6782 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1039 -1.0716 -0.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6490 0.0128 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 0.0674 -0.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4826 -0.4092 0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 1.3442 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 -2.1039 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 0.4949 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 1.1916 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 -1.0732 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 1.7516 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 -0.5928 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 0.6902 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4862 2.6513 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 -1.6308 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 1.3867 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 -0.8902 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9914 -1.5767 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 -0.4277 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4367 0.7647 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 0.4593 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 0.1973 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 -1.1766 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 -2.6267 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -2.8614 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 1.1180 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 -0.1188 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 0.8100 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 2.0294 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 -1.7332 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 -1.6811 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 2.3487 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 2.4274 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8256 1.0033 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 3.2631 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 3.1398 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -2.0616 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 -2.4357 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4247 -1.2168 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 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
(1R,2S,5R)-2-[(1S)-3-methylcyclohex-3-en-1-yl]-8-methylidene-3-oxabicyclo[3.3.1]nonane
4.2 InChl
InChI=1S/C16H24O/c1-11-4-3-5-14(8-11)16-15-9-13(10-17-16)7-6-12(15)2/h4,13-16H,2-3,5-10H2,1H3/t13-,14+,15-,16+/m1/s1
4.3 InChlKey
NLMXZKLHJBQARC-QXSJWSMHSA-N
4.4 Canonical SMILES
CC1=CCC[C@@H](C1)[C@H]2[C@@H]3C[C@@H](CCC3=C)CO2
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
