3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
1.2877 -2.3528 -1.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 -2.3092 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 1.6571 -0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.4677 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 2.6433 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 -1.5945 -1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 0.9649 -1.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 4.3207 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3552 -1.6802 -0.6227 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7583 -0.3083 -0.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0379 -2.9586 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.6108 -1.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3651 0.5725 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 0.2791 -0.6505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3765 -0.1400 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 1.9945 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 2.4326 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 2.9201 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 -2.2183 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 -0.0104 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -2.9791 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 -0.9269 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 -2.1371 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0203 -0.4495 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3626 -0.9661 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 -1.6093 2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4093 3.4223 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 -0.4619 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6194 0.9555 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 3.0181 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 -0.3083 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -3.8742 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 -2.9062 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -2.0207 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 0.2388 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 0.3037 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 3.4754 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 2.7974 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 3.9647 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -3.8776 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 -3.3404 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2896 -0.9853 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0735 -1.9439 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -2.7753 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8064 -1.1452 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6896 -0.4068 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 -1.3234 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 -0.2654 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 -2.4220 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 -1.1465 3.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 -0.8464 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 0.2877 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 -1.4451 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -0.2430 3.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 1.2314 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3821 0.9980 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8613 1.7153 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 2.9268 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8078 2.0738 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0814 3.7896 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 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
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 30 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
4.3 InChlKey
BDIAUFOIMFAIPU-KVJIRVJXSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C
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
