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
4.0385 -0.3403 -1.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2259 1.5670 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 -1.1501 -0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3319 -0.2940 1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7584 -4.0405 1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 -0.0219 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -5.2921 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 5.8708 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 0.3028 -2.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4704 1.1461 -2.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5688 2.4849 0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 0.9057 3.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 -0.0172 -0.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1251 -0.8408 -1.2632 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2334 -2.4149 -1.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5202 -0.5570 -0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7264 -2.8367 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5692 -2.0613 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -0.4007 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0766 1.4793 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5896 -0.0615 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -2.9407 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 -0.9875 -0.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6664 -3.0615 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 2.2025 -0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4515 0.2268 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 -2.3045 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6073 -4.2391 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 3.6454 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 0.0326 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0112 4.1488 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 0.1129 -1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1053 4.7321 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3467 1.2729 -1.2262 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7049 1.1479 1.2053 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8631 1.2718 0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8394 5.5072 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 -5.2222 2.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2030 1.0270 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -0.5864 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 -2.7133 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 -3.9074 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 -2.2861 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 -2.4249 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 0.6921 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 -0.6817 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 2.0078 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 1.5784 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 -1.0767 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 0.4435 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 0.4652 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2120 -0.3043 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -2.6427 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 -2.9091 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 -4.1439 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 2.2128 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -2.7382 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 -0.7635 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 0.9197 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 3.5953 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9287 -0.8339 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 4.8575 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 2.2322 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 2.0223 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5731 0.4468 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 6.3114 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -5.9171 2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -5.6962 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 -4.9304 3.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 1.1348 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 0.1290 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7814 1.9060 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9003 0.2932 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9440 3.2227 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4221 0.8259 4.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 58 1 0 0 0 0
2 25 1 0 0 0 0
2 26 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 32 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 21 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 22 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
17 18 1 0 0 0 0
17 41 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 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 2 0 0 0 0
22 28 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 31 1 0 0 0 0
29 33 2 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 37 2 0 0 0 0
31 60 1 0 0 0 0
32 34 1 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,4aR,6aR,9R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-6a,10b-dimethyl-4-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
4.2 InChl
InChI=1S/C27H36O12/c1-25-5-6-27(34)24(33)39-16(13-4-7-36-12-13)10-26(27,2)18(25)9-14(8-15(25)22(32)35-3)37-23-21(31)20(30)19(29)17(11-28)38-23/h4,7-8,12,14,16-21,23,28-31,34H,5-6,9-11H2,1-3H3/t14-,16-,17+,18+,19+,20-,21+,23+,25-,26-,27-/m0/s1
4.3 InChlKey
SFZVAPHHIUDDEI-BAXBFVPBSA-N
4.4 Canonical SMILES
CC12CCC3(C(=O)OC(CC3(C1CC(C=C2C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C)C5=COC=C5)O
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=O)O[C@@H](C[C@]3([C@@H]1C[C@H](C=C2C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C5=COC=C5)O
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
