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
3.3484 -0.0879 0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -4.6126 0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 -2.3446 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -2.3229 -0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3094 0.0379 -0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 2.2302 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 2.4576 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 -4.2439 2.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5299 -2.7814 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 -3.7804 -1.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 1.5192 0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 5.8894 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 5.4061 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 3.7026 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 -1.5526 -2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6421 -1.9643 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 -1.2030 -0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3165 -1.2574 -0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9001 0.0588 -0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2830 1.2570 0.0866 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2722 -3.1539 1.5169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1518 -3.4947 1.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1780 -2.9382 0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0880 -4.1192 -0.6637 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7578 1.1603 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3800 -4.4131 -1.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1846 -2.4606 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 -5.6745 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0328 2.7238 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 1.8853 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 4.0651 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 2.3911 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 4.5733 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 3.7302 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 4.2384 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 1.9894 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 3.2591 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7005 0.9528 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0172 0.1786 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 0.7460 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 -0.8027 -0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 -0.2350 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6757 -1.0094 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3832 -1.0996 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 -1.4645 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7711 0.1462 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 1.3414 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 -2.2583 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -3.8108 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -2.0124 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -4.9984 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 1.2602 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 -3.5821 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 -2.5616 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 -3.3495 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -5.5856 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 -6.5512 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5881 -5.8694 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 -2.1561 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4569 -0.0217 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2884 2.4047 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 -4.3131 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 -2.0255 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 -3.0151 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 0.8433 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 4.7138 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 6.1288 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 0.3380 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 1.3411 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1382 4.6491 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8736 -0.3858 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 -1.2721 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9950 -1.9641 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 59 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 23 1 0 0 0 0
9 63 1 0 0 0 0
10 24 1 0 0 0 0
10 64 1 0 0 0 0
11 32 1 0 0 0 0
11 36 1 0 0 0 0
12 33 1 0 0 0 0
12 67 1 0 0 0 0
13 35 2 0 0 0 0
14 37 1 0 0 0 0
14 70 1 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 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
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 65 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
40 69 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,23+,24+,26+,27+/m0/s1
4.3 InChlKey
IVTMALDHFAHOGL-YKTBBAMGSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)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
