3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 69 0 1 0 0 0 0 0999 V2000
-1.8932 1.9217 1.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0176 1.4239 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 -0.7704 -1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 -2.5109 1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 3.2129 1.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0459 3.3063 -0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6467 3.5906 -0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7116 -2.8261 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -4.5078 0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 1.1164 0.4483 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2684 0.8705 0.9155 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0316 -0.0698 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8494 -0.2912 0.0497 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8711 2.4638 0.1468 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3970 -0.4519 0.0899 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4736 -1.3768 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 -1.5891 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 0.1703 0.2642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0399 0.8979 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 2.1366 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 -1.2260 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3085 0.5501 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 -0.1230 -1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 2.5496 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -1.0897 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 0.6612 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 2.0793 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 -2.7383 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -0.9598 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 1.3197 -2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5982 1.0068 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0983 -3.3163 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 -1.1352 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 -2.0066 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 -2.2888 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 0.0380 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 3.3114 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0068 -2.2498 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 -1.3849 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -2.2054 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -2.1856 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 0.3052 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 -0.9563 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 0.7398 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 1.1904 3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0349 -0.4820 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 -1.0021 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 0.7578 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9070 -0.1843 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -0.9247 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -0.6689 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 -3.1473 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 -3.1358 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 1.0856 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 2.4088 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1065 0.9454 -3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 2.0827 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6657 0.4905 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4722 0.6879 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4332 3.9946 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1732 -0.5084 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 -2.3029 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6075 -2.8319 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 32 1 0 0 0 0
5 20 2 0 0 0 0
6 27 1 0 0 0 0
6 60 1 0 0 0 0
7 24 2 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 24 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 29 1 0 0 0 0
18 42 1 0 0 0 0
19 26 1 0 0 0 0
19 27 2 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
28 32 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 33 1 0 0 0 0
29 34 2 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
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione
4.2 InChl
InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1
4.3 InChlKey
SNGHLUWTFLYPMT-JPRNBFAHSA-N
4.4 Canonical SMILES
CC1(C2=C(C(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=C6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)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
