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
0.9156 2.0309 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8052 2.8918 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5326 0.3031 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 0.9440 1.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -0.6273 0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8595 0.8585 0.4201 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2401 -0.2580 0.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3435 -1.2233 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 0.7774 -0.6055 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9761 -1.3648 -0.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1234 1.5966 -0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2347 -0.5699 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 0.8417 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -0.7121 2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -0.8930 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 0.3919 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 -2.7868 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 -0.3499 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -1.8509 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4822 1.4181 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 -2.2413 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -1.3096 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 0.4385 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 -1.4686 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 1.7426 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 -0.5246 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 -1.0862 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 0.8142 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 1.3853 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -0.3250 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -1.7428 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1463 -0.1281 2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 -3.3940 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1086 -2.7803 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 -3.2949 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 2.4530 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2841 -1.1328 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 0.3908 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 3.3621 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 -2.2421 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -2.2588 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 36 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,3aR,4S,7S,7aR)-3,4-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
4.2 InChl
InChI=1S/C15H22O4/c1-8-4-5-10(16)11-12(17)15(7-14(8,11)3)9(2)6-19-13(15)18/h8,10-12,16-17H,2,4-7H2,1,3H3/t8-,10-,11+,12+,14+,15+/m0/s1
4.3 InChlKey
VNFLYLCSLQITAF-OBTPXQBUSA-N
4.4 Canonical SMILES
CC1CCC(C2C1(CC3(C2O)C(=C)COC3=O)C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2O)C(=C)COC3=O)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
