3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-2.8906 -0.9407 -1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 1.7459 -0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 2.4706 1.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3360 -2.2918 -0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7256 -2.0726 2.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5981 -0.9570 -0.6598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2851 -0.8009 0.3661 C 1 0 1 0 0 0 0 0 0 0 0 0
-1.7427 -0.2909 -0.9852 C 1 0 2 0 0 0 0 0 0 0 0 0
0.2260 -0.2942 0.5407 C 1 0 2 0 0 0 0 0 0 0 0 0
-1.8919 1.1801 -0.8100 C 1 0 1 0 0 0 0 0 0 0 0 0
-2.2531 0.0164 1.3089 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.6765 -1.0004 -2.3150 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.6975 1.2538 0.4958 C 1 0 1 0 0 0 0 0 0 0 0 0
0.2413 1.2685 0.3761 C 1 0 1 0 0 0 0 0 0 0 0 0
-1.5053 -2.3007 0.5829 C 1 0 0 0 0 0 0 0 0 0 0 0
1.1893 -0.8889 -0.5316 C 1 0 1 0 0 0 0 0 0 0 0 0
0.7679 -0.6707 1.9495 C 1 0 0 0 0 0 0 0 0 0 0 0
1.6054 1.8579 0.1459 C 1 0 0 0 0 0 0 0 0 0 0 0
2.5872 -0.2822 -0.4665 C 1 0 0 0 0 0 0 0 0 0 0 0
2.7042 1.1814 -0.2147 C 1 0 0 0 0 0 0 0 0 0 0 0
4.0476 1.8165 -0.3832 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.4109 1.6781 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 0.2813 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -0.5798 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 -0.4007 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 -1.9569 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 1.1576 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 1.7265 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 -2.9316 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4233 -2.5938 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 -2.5789 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 -0.6949 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 -0.2378 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -0.3419 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 2.9314 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9879 2.4083 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -2.6199 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 -2.3074 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7679 1.3795 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 2.8953 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 1.6659 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
M ISO 8 7 13 8 13 9 13 10 13 11 13 12 13 13 13 14 13
M ISO 7 15 13 16 13 17 13 18 13 19 13 20 13 21 13
4. 国际命名与标识
4.1 IUPAC Name
(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxy(113C)methyl)-1',5'-di((113C)methyl)spiro[(2,3-13C2)oxirane-2,12'-8-oxatricyclo[7.2.1.02,7]dodec-5-ene]-4'-one
4.2 InChl
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1
4.3 InChlKey
LINOMUASTDIRTM-YGEUXOLBSA-N
4.4 Canonical SMILES
CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
4.5 lsomeric SMILES
[13CH3][13C]1=[13CH][13C@@H]2[13C@]([13C@@H]([13C]1=O)O)([13C@]3([13CH2][13C@H]([13C@H]([13C@@]34[13CH2]O4)O2)O)[13CH3])[13CH2]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
