3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-1.3761 3.6296 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 2.8477 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.8906 0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -1.7377 -0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7495 2.6372 0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3283 -0.4098 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 -1.9810 -1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -1.3493 -2.6284 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1821 -1.9140 1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 2.3877 -0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 2.4910 0.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4853 1.9547 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2810 2.2541 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 1.9938 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 1.0982 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 0.6526 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 -0.2883 0.7471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0709 -0.5397 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9746 -1.2472 1.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5143 -0.7276 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 0.7624 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 2.1615 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3688 -1.5782 2.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 -0.2123 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5732 -1.7160 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7714 -2.0197 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -2.2699 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -3.2972 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 -1.2928 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4027 -1.3993 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 2.5050 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 1.8723 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 2.1123 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4051 3.1888 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 2.4799 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 2.2916 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 0.9144 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 1.3149 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 1.1136 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 -0.1473 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 -0.3729 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9992 -2.1988 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -1.4476 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 0.2036 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 -0.6889 3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 -2.3139 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 -2.0071 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 0.1780 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 -1.1747 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0300 -2.8462 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1739 -2.9345 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6857 -1.4546 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 -3.1936 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 -4.1205 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -3.5139 -3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 -1.7696 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1402 -2.1049 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8810 -0.4234 -0.4824 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 12 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4R,7S,8R,10S)-7,10-diacetyloxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-12-yl]methyl acetate
4.2 InChl
InChI=1S/C21H28O9/c1-10-8-16(28-13(4)24)17-14(9-26-11(2)22)20(25)29-18(17)19-21(5,30-19)7-6-15(10)27-12(3)23/h10,15-16,18-19H,6-9H2,1-5H3/t10-,15+,16+,18+,19-,21-/m1/s1
4.3 InChlKey
VKIDPKASUKMXFA-QLWXLAFRSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H](C2=C(C(=O)O[C@@H]2[C@@H]3[C@](O3)(CC[C@@H]1OC(=O)C)C)COC(=O)C)OC(=O)C
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
