3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
1.8361 1.5323 0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 0.1959 -1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 2.4194 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 4.4385 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 0.4517 -0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 -2.6066 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 5.5025 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1045 1.2152 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7465 -0.4348 1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 3.3675 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 -3.0175 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0016 0.0543 -2.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5370 -2.3683 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9859 -3.7196 2.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 2.3630 0.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7356 3.6442 0.9147 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7862 1.2923 -0.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5426 4.4414 0.6519 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2021 1.1108 0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3711 -0.2526 0.7333 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8881 -1.3784 -0.1834 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5409 1.5880 0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7764 3.5401 0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4705 -1.0782 -0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0631 4.2695 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0031 -2.1211 -1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 -0.3427 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 -3.3287 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -0.5411 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 -0.9553 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 -4.5869 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 -1.7622 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 -1.3535 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9169 -1.9712 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 -2.8254 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8105 -0.1978 -4.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4352 -3.3954 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 -3.1891 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 2.6309 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8449 3.4169 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 2.1662 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4965 4.8950 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 1.9052 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 -0.2833 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -1.4525 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6331 1.2361 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 3.1646 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 -1.0901 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 5.1297 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 4.6057 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 -2.1420 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -1.8711 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 -3.1229 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 4.6593 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 5.1092 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 2.1208 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 0.2951 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 3.8507 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 -0.8309 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 -4.3389 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7934 -5.1615 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 -5.1951 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -1.5400 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 -2.9918 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 0.3530 -4.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -1.2573 -4.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.1905 -3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3096 -4.0341 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 18 1 0 0 0 0
7 55 1 0 0 0 0
8 19 1 0 0 0 0
8 56 1 0 0 0 0
9 20 1 0 0 0 0
9 57 1 0 0 0 0
10 25 1 0 0 0 0
10 58 1 0 0 0 0
11 28 2 0 0 0 0
12 29 1 0 0 0 0
12 36 1 0 0 0 0
13 32 1 0 0 0 0
13 38 1 0 0 0 0
14 38 2 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 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
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
30 32 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 38 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
4.2 InChl
InChI=1S/C24H30O14/c1-9-21(34-10(2)26)19(30)20(31)23(33-9)38-22-18(29)17(28)15(8-25)37-24(22)36-14-7-12-11(6-13(14)32-3)4-5-16(27)35-12/h4-7,9,15,17-25,28-31H,8H2,1-3H3/t9-,15+,17+,18-,19-,20+,21-,22+,23-,24+/m0/s1
4.3 InChlKey
MSGLYBDGIXOIGL-LWLBCOSBSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C4C=CC(=O)OC4=C3)OC)CO)O)O)O)O)OC(=O)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
