3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
-2.1916 0.4649 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 -1.7898 1.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 4.6552 -2.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -1.8244 2.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -0.8219 -1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9577 2.8603 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 3.7950 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -0.7118 2.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2600 -2.6616 -0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1760 -1.5976 1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2237 -3.2320 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -2.0503 -3.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 0.3574 -0.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3353 1.0742 -1.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1627 1.4794 -0.8723 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2937 -0.7984 0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8449 0.2425 -0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0806 -0.3160 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -0.2758 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 2.2531 -1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 2.7992 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 1.3184 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 1.7633 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 3.5892 -1.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7830 -1.6544 -0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0464 -1.5155 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7826 3.7370 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2648 3.2195 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -0.7280 0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2656 -1.9494 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0579 -0.6665 1.1765 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0315 -1.8382 1.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2449 -1.6443 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3245 -2.0108 -1.3625 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9333 -2.5673 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5099 -2.0044 -0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4413 -2.0976 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 -2.0579 -2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 3.2052 3.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2550 0.3070 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -1.5572 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -0.5388 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 0.4217 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -1.1539 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 0.4167 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 -0.4039 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 2.3794 -2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 2.0101 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 1.8101 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2662 2.0864 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 0.7956 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8879 0.9047 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5508 2.6329 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9997 1.9603 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 3.7407 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 -2.4350 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 4.6759 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 -1.6153 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 4.5798 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5953 0.2877 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 -2.7656 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1029 -1.1533 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 -2.8786 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 -2.9766 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2057 -1.1951 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4572 -2.0941 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 -1.5531 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3825 -1.1758 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3643 -2.9611 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 2.6957 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 4.2896 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 2.8718 4.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5902 -0.7685 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 -3.9576 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 -2.0759 -4.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 29 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 59 1 0 0 0 0
4 26 2 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 28 1 0 0 0 0
6 39 1 0 0 0 0
7 28 2 0 0 0 0
8 31 1 0 0 0 0
8 67 1 0 0 0 0
9 35 1 0 0 0 0
9 37 1 0 0 0 0
10 32 1 0 0 0 0
10 73 1 0 0 0 0
11 36 1 0 0 0 0
11 74 1 0 0 0 0
12 38 1 0 0 0 0
12 75 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
25 30 1 0 0 0 0
25 56 1 0 0 0 0
27 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 35 2 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 36 1 0 0 0 0
32 61 1 0 0 0 0
33 37 2 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,4aS,6R,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
4.2 InChl
InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1
4.3 InChlKey
XUOAZZCHOKUHCF-FVAQCFFJSA-N
4.4 Canonical SMILES
CC12CC(OC(=O)C1CC(C3(C2CC(C=C3C(=O)OC)O)C)OC4C(C(C(C(O4)CO)O)O)O)C5=COC=C5
4.5 lsomeric SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1C[C@H]([C@@]3([C@H]2C[C@H](C=C3C(=O)OC)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=COC=C5
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
