3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-0.2366 -0.8878 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8450 -1.1708 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0212 0.7362 -2.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -0.1289 1.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 0.4194 0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1266 1.3840 0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4566 -1.5256 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6617 -0.5863 0.4684 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4267 0.7766 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 0.9058 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6227 0.3219 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 -2.0947 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -2.7277 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 2.7622 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 0.0459 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 -0.3525 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7970 -0.5213 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9284 3.8771 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -1.2336 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 1.4815 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -0.4156 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 1.4306 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 0.6905 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 0.8624 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5460 1.9338 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3978 -2.6148 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1605 -2.8028 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -1.3160 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6620 -2.3933 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4864 -3.3341 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 -3.3772 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7769 2.8754 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -0.7085 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0741 -1.9383 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 4.8460 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 3.8468 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 -0.5666 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 -1.5887 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -2.1044 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 34 1 0 0 0 0
3 11 2 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,6R)-5-ethenyl-3-hydroxy-2,2,9-trimethyl-1-oxaspiro[5.5]undec-9-ene-8,11-dione
4.2 InChl
InChI=1S/C15H20O4/c1-5-10-7-12(17)14(3,4)19-15(10)8-11(16)9(2)6-13(15)18/h5-6,10,12,17H,1,7-8H2,2-4H3/t10-,12+,15+/m0/s1
4.3 InChlKey
SXBKVOJWZAWOIQ-JVLSTEMRSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@@]2(CC1=O)[C@H](C[C@H](C(O2)(C)C)O)C=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
