3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-3.9682 -0.5155 -1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6869 -1.0193 -0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 1.2095 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -1.1598 -0.0027 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2597 -0.1482 0.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2993 0.7422 -0.5067 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5279 -1.0758 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 0.2439 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 -0.4538 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9202 2.2309 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 1.8666 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9490 -2.5821 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 0.2607 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 -0.0425 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 0.3266 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6006 -0.5746 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 -0.8703 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9215 0.3202 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 0.0528 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3165 1.1883 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 -0.1854 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 1.4219 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 -1.0973 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 -1.8935 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1998 0.0370 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2962 0.9397 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -0.2626 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -1.5240 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 3.0982 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9114 2.5925 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 1.8069 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 2.7688 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 1.2092 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 2.1826 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 -2.6266 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 -3.1948 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4474 -3.0466 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 -0.0408 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 1.3456 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 1.2808 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 -0.4395 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 0.4605 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -0.8032 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 -1.1708 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 -1.7447 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 0.5614 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 1.2017 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3986 1.4574 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3009 0.8807 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9769 2.0475 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 19 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 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 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-6-methyl-8-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]oct-5-en-2-one
4.2 InChl
InChI=1S/C18H30O2/c1-13(7-6-8-14(2)19)9-10-15-17(3,4)16-11-12-18(15,5)20-16/h7,15-16H,6,8-12H2,1-5H3/b13-7+/t15-,16-,18+/m0/s1
4.3 InChlKey
YREXDJKVVZTWSU-RMMJXNQTSA-N
4.4 Canonical SMILES
C/C(=C\CCC(=O)C)/CC[C@@H]1[C@]2(CC[C@@H](C1(C)C)O2)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
