3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.4178 1.6223 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 0.0393 -2.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 -0.3895 1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 1.5674 0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 1.5159 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -0.2470 1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 1.9353 0.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 -0.2377 -0.8152 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8485 -0.4721 0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9032 0.7604 -1.5808 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6880 0.8175 0.5982 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7483 -1.7207 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3800 0.4166 -0.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3415 -1.4754 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -1.4294 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 1.6283 -2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 0.6818 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2792 -0.5723 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 -2.3159 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9905 -2.9891 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3685 -1.9532 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -2.8501 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 2.2406 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 3.4274 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 -0.4912 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3958 1.3932 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2830 -1.8991 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 0.7065 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 -2.1125 -1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 -1.1579 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 -1.1446 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 -2.3139 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 1.0223 -3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 2.2995 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 2.2751 -3.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5567 -3.3100 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 -2.8049 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 -3.4013 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6861 -3.7786 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 0.6073 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -3.0215 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 -3.8265 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -2.4004 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3942 4.1087 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 3.0956 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 3.9576 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1'S,2R,3S,3aR,4S,7aS)-2-hydroxy-2,3',4-trimethyl-2',7-dioxospiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,6'-cyclohex-3-ene]-1'-yl] acetate
4.2 InChl
InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3/t9-,11+,13+,14-,16-,17+/m1/s1
4.3 InChlKey
RFOIMKJJHPMORA-CNORLRFSSA-N
4.4 Canonical SMILES
CC1COC(=O)C2C1C3(CC=C(C(=O)C3OC(=O)C)C)C(O2)(C)O
4.5 lsomeric SMILES
C[C@@H]1COC(=O)[C@@H]2[C@H]1[C@]3(CC=C(C(=O)[C@H]3OC(=O)C)C)[C@](O2)(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
