3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
0.0026 3.1840 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -1.3302 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 -3.3261 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 3.9656 1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 -0.7465 -2.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 0.6445 0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 0.9193 0.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1982 -0.5698 0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6086 1.8853 -0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6576 -0.9500 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -2.2059 1.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3769 1.5996 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 1.8420 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 3.0539 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3463 -2.4834 2.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 -2.2122 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 1.0917 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 1.1191 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 -1.0922 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 -1.2303 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 0.2098 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -1.3106 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 1.1000 -2.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 -0.3864 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0878 -2.7711 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 1.0976 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3438 -0.8409 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 1.7781 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 -0.1258 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -1.1516 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 2.4622 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -3.4300 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 -1.6838 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 -2.5831 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -3.2171 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 0.0577 2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 1.7739 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 -3.3736 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7066 -1.4905 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 -1.0435 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 1.9226 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 0.1653 -3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3379 1.2231 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 -0.4770 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 -0.6185 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 0.6594 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 -2.9357 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 -3.4294 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 -3.0766 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 14 2 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 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
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6R,7Z,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6-,11-8-/t14-,15-,16+,19+/m1/s1
4.3 InChlKey
DUQSSEQKLJQACA-XVBXXOAXSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@](/C=C\C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
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
