3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 72 0 1 0 0 0 0 0999 V2000
1.5416 -1.7956 1.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 1.0762 -1.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 -1.5788 0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 1.0627 1.5327 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 -3.2106 -0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 -3.8437 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 3.1648 1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 2.7351 -0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0698 2.3418 1.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1994 2.7300 -2.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -1.3539 0.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5910 -1.3170 0.6526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0807 0.1223 0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6367 0.2830 0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7558 -0.1711 0.0629 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7514 -2.6548 0.7922 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0206 -0.7892 -1.0029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3228 1.2160 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 1.1599 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1449 1.5029 -0.7373 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2276 -2.3288 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7375 -2.2159 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3775 -0.3639 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 -0.2990 0.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0801 -1.7327 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 0.2475 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 -0.2219 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 -2.7495 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 2.7021 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5882 -0.9605 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 -0.6652 -3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 0.7526 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5545 2.3497 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8354 0.7801 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 2.0062 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6251 2.0191 -1.3520 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7452 0.2526 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2070 -3.5909 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 -0.6339 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 1.1442 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 2.2069 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 1.9930 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 1.3783 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 1.7996 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -2.9088 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2858 -2.5240 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3542 -0.2586 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8008 -0.9960 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 -2.6953 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -1.9058 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7058 -0.7598 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 0.5671 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -1.0013 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 0.7320 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -0.4681 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8844 3.4979 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6199 3.0926 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5149 -0.5077 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5787 -0.7781 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6503 -2.0429 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4527 -0.2805 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4555 -1.7401 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 -0.1656 -3.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8123 -0.0026 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6972 1.8064 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 3.3124 -2.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 28 2 0 0 0 0
7 33 2 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 35 2 0 0 0 0
10 36 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 29 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
34 36 1 0 0 0 0
34 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,10R,13R,14S,16S,19R,20S)-19-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
4.2 InChl
InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,17-19,29H,5-6,8-10H2,1-4H3/t12-,13-,15-,17-,18-,19+,23-,24-,25+,26-/m0/s1
4.3 InChlKey
DNNFETMOXYZICP-LJAAIOHFSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]3[C@]([C@]14[C@H](O4)C(=O)O[C@H]2C5=C[C@H](OC5=O)O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)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
