3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
3.9264 -1.1821 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -1.4002 -1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 0.1510 0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 4.0356 1.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 -3.3781 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 -0.9822 2.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -0.1739 -1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 1.4441 -2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 0.8465 0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7531 1.5996 1.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6751 -0.4742 -0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7801 -1.4350 0.5633 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2675 -1.2536 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2504 3.0650 1.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6064 1.9313 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 1.3072 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 0.0771 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1915 3.1502 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3511 -2.7451 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -2.5284 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6194 1.6533 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 2.0456 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 -3.9599 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 -0.4226 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9380 -0.2718 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2292 0.4930 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -0.8028 1.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3486 -0.8069 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 0.4131 -2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 -0.3958 -3.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6936 0.6351 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 1.2765 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 -0.2806 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -1.3409 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -2.0604 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 3.2300 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 0.0853 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 4.0788 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1834 1.0623 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 2.5787 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4673 1.1037 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9609 1.7903 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4936 2.9073 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -2.3088 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 4.9119 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7795 -4.1261 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 -4.8250 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 1.5028 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 0.6078 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5567 -1.3097 2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8241 -0.1522 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6663 -0.4954 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7309 -1.8216 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 -0.4403 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 -1.4008 -3.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2918 0.0797 -4.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 20 2 0 0 0 0
6 24 2 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 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
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,5R,6aR,7R,9aR,9bR)-4,7-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] (E)-2-(acetyloxymethyl)but-2-enoate
4.2 InChl
InChI=1S/C22H26O8/c1-6-13(8-28-12(5)23)22(27)29-19-10(3)16-14(24)7-9(2)15(16)20-17(18(19)25)11(4)21(26)30-20/h6-7,14-20,24-25H,3-4,8H2,1-2,5H3/b13-6+/t14-,15+,16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
ZQAINRQXYZUDMF-WWKCLHGCSA-N
4.4 Canonical SMILES
C/C=C(\COC(=O)C)/C(=O)O[C@H]1[C@H]([C@@H]2[C@@H]([C@@H]3[C@H](C1=C)[C@@H](C=C3C)O)OC(=O)C2=C)O
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
