3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.4391 -2.8184 -1.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 0.1200 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 1.4867 -1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9756 -4.6323 -1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 0.8088 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -0.8901 3.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1774 0.8138 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8130 3.0790 -0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 -1.7160 0.3233 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3802 -1.5157 -1.0011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0166 -0.4574 0.9446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2873 -2.8182 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0596 0.6661 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7716 -1.0305 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 0.1725 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 -3.5575 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 0.6519 -0.2556 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1191 0.2638 2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0121 1.4361 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 0.5688 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 -3.1555 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 1.1602 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0176 0.7228 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 -0.5391 3.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 1.2680 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6413 1.4700 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 0.5867 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 2.3620 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 2.3890 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 3.1049 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3011 -2.1668 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 -0.8679 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5970 -0.8076 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 1.3901 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 1.2447 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 -1.6610 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 -0.2258 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 2.2357 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 1.9716 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 0.1863 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9809 -2.6109 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -3.9854 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 2.0733 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 0.7719 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 1.4320 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -0.8162 4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 0.8438 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 -0.5012 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 0.8454 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 2.7824 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 2.0560 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0117 3.4113 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4443 2.3685 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 2.6930 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 4.1483 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3868 3.5998 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 26 2 0 0 0 0
8 30 1 0 0 0 0
8 56 1 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
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 21 2 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,9S,10E,11aR)-9-acetyloxy-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H26O8/c1-12(7-8-23)21(26)29-19-10-16(11-24)5-6-17(28-15(4)25)13(2)9-18-20(19)14(3)22(27)30-18/h5,7,9,11,17-20,23H,3,6,8,10H2,1-2,4H3/b12-7+,13-9+,16-5+/t17-,18+,19+,20-/m0/s1
4.3 InChlKey
MAIWERGSXNNKMK-KJXUJBMCSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1OC(=O)C)C=O)OC(=O)C(=CCO)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[C@@H]1OC(=O)C)/C=O)OC(=O)/C(=C/CO)/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
