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
-4.2105 -1.6131 0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4040 2.5999 -2.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 1.0968 -0.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 0.2787 1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 4.0592 1.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 0.0144 0.9076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 5.2341 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2452 -5.9082 -0.4868 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 -0.4401 -2.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4251 -1.3357 -2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5494 -2.5747 0.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -0.8042 3.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 -0.0486 -0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1260 0.7390 -1.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2377 2.3189 -1.1414 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4849 0.4864 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7378 2.7498 -1.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5455 1.9997 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 0.3002 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -1.5611 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 2.8822 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 0.0377 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 0.9354 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6601 2.9063 -2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 -2.2042 -0.3359 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3826 -0.2623 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 2.2647 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 4.2054 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -3.6961 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 -0.0695 -0.3750 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3998 -0.2224 -1.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2367 -4.3586 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -4.6823 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3299 -1.3997 -1.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7179 -1.1594 1.2377 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8649 -1.3514 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1738 -5.7024 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9161 5.2705 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 -0.9852 2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 0.4416 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8987 0.2903 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 3.8210 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 2.2641 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5935 2.3233 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 0.5365 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 -0.7912 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 -2.1078 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 -1.7142 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 1.0637 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -0.4539 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 -0.4811 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 0.2825 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 2.4182 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 2.7879 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 3.9793 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -2.0539 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 2.7271 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3074 2.9455 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 -0.9570 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 0.7057 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 -3.9172 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 -4.6783 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8251 -2.3530 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 -2.0209 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5961 -0.5396 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0819 -6.5924 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 5.7342 2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 5.9588 2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 5.0198 3.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -1.2523 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8540 -0.0953 2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 -1.8621 3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9032 -0.5040 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 -3.2969 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4482 -0.6922 4.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
2 17 1 0 0 0 0
2 58 1 0 0 0 0
3 23 1 0 0 0 0
3 30 1 0 0 0 0
4 26 2 0 0 0 0
5 28 1 0 0 0 0
5 38 1 0 0 0 0
6 30 1 0 0 0 0
6 35 1 0 0 0 0
7 28 2 0 0 0 0
8 33 1 0 0 0 0
8 37 1 0 0 0 0
9 31 1 0 0 0 0
9 70 1 0 0 0 0
10 34 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 39 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 20 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 19 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 24 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 23 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 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 27 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 29 1 0 0 0 0
25 56 1 0 0 0 0
27 57 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 37 2 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 39 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 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 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,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6-hydroxy-6a,10b-dimethyl-4-oxo-9-[(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)38-24(34)14(26)8-19(29)27(2)15(23(33)35-3)6-13(7-18(26)27)37-25-22(32)21(31)20(30)17(10-28)39-25/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
RLDBFEYEGMFZOM-RPAZSMEJSA-N
4.4 Canonical SMILES
CC12CC(OC(=O)C1CC(C3(C2CC(C=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C)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@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)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
