3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-1.6638 0.1947 -0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -2.1939 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3216 4.4183 2.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 -1.7036 0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -3.3061 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 4.1147 -1.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 2.9037 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1951 0.7495 -1.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8071 -1.0604 -2.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7666 -1.6675 -2.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 -3.2040 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -3.3162 2.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 1.6050 1.1323 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1672 1.6134 0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2153 0.2397 1.1357 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7307 0.3600 0.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8942 2.0332 2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 -0.9530 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3846 0.2855 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 2.8696 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0441 -0.9178 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 1.6153 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -0.0269 2.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 3.4374 2.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5879 -1.0436 -0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6168 3.6837 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -2.2695 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7095 3.2814 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -0.4199 -0.2435 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0044 -1.1844 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 -0.5497 -1.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0581 -1.3381 -1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7322 -2.3667 0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7073 -2.6355 -0.3504 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1027 -1.7644 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4844 -0.7714 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 -3.6530 1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1757 -1.6645 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 4.6047 -2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 2.3947 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2803 0.5127 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1605 1.3104 2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 2.0576 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 1.0840 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 0.5625 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 -1.8658 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 1.6973 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 2.4570 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2449 0.6930 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 0.8246 2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 -0.8951 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -0.2272 3.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 3.5838 3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -1.0785 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 4.5657 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 0.2208 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -1.0223 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 5.2942 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7424 -0.7265 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 -1.7312 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2753 -3.3520 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1172 -2.1996 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -0.2811 -3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7330 -4.2942 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 -4.2072 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 1.2013 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2131 -1.9585 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 -2.2053 -2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 3.7724 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 5.1892 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 5.2542 -3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2857 -2.5942 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 -4.1488 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 29 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 58 1 0 0 0 0
4 29 1 0 0 0 0
4 33 1 0 0 0 0
5 27 2 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 66 1 0 0 0 0
9 36 1 0 0 0 0
9 38 1 0 0 0 0
10 32 1 0 0 0 0
10 68 1 0 0 0 0
11 34 1 0 0 0 0
11 72 1 0 0 0 0
12 37 1 0 0 0 0
12 73 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
17 24 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 26 2 0 0 0 0
20 28 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 30 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 37 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
35 38 2 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
38 67 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,6S,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-1,2,6,9,10,10a-hexahydrobenzo[f]isochromene-7-carboxylate
4.2 InChl
InChI=1S/C27H34O12/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/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1
4.3 InChlKey
CGKGCFDWGXCUDW-CGNVXPGMSA-N
4.4 Canonical SMILES
CC12CC(OC(=O)C1=CC(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)C1=C[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
