3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
1.0456 -1.5947 1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 -2.2229 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 -3.5270 -0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -5.1663 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 -4.3553 1.8737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 0.1813 1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -1.5854 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 -1.4850 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 0.3176 -1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 -1.5167 -3.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.7948 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 0.5655 2.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 1.7417 2.7297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 3.6024 1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 5.0502 -0.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7696 1.5746 -2.8678 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8207 -2.8750 0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7482 -3.9142 1.1817 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2096 -3.4816 1.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4001 -2.0400 1.5346 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6510 -1.2200 0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8411 -2.5010 0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6407 -0.7821 -1.3351 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0632 -1.9302 -2.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3647 -1.1076 0.9057 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6487 -3.2270 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -3.1818 -1.9502 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7109 -4.3962 -2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 1.0876 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 1.8516 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 1.2341 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 2.2273 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 2.9591 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 1.7775 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 2.4382 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 3.9080 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 2.0565 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 1.4298 -2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 3.3877 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 4.1213 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 1.9880 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 1.3614 -2.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 1.6405 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 2.8130 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9981 -2.7943 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 -4.0609 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -3.6086 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -1.9843 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2643 -0.4072 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -2.8689 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6395 -0.4330 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 -2.1327 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -1.0262 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 -3.2610 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 -4.2012 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 -3.0133 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 -4.6402 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -5.2769 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6458 -4.2273 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 -5.0433 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -4.2518 2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 -1.6121 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 -1.6980 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1968 1.0506 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -1.3628 -3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7434 4.4768 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3673 2.3367 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 1.2066 -2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4982 2.2079 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 1.0889 -3.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6521 1.0885 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 5.4567 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 2.9997 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 1.7492 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9537 3.0984 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5946 1.3205 -3.7902 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 60 1 0 0 0 0
5 19 1 0 0 0 0
5 61 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 62 1 0 0 0 0
8 21 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 24 1 0 0 0 0
10 65 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 71 1 0 0 0 0
14 39 1 0 0 0 0
14 44 1 0 0 0 0
15 40 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 76 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
36 40 2 0 0 0 0
36 66 1 0 0 0 0
37 41 1 0 0 0 0
37 67 1 0 0 0 0
38 42 2 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
41 43 2 0 0 0 0
41 69 1 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
44 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(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/C28H32O16/c1-9-16(31)20(35)22(37)27(41-9)40-8-14-17(32)21(36)23(38)28(43-14)44-26-19(34)15-13(7-12(30)25(39-2)18(15)33)42-24(26)10-3-5-11(29)6-4-10/h3-7,9,14,16-17,20-23,27-33,35-38H,8H2,1-2H3/t9-,14+,16-,17+,20+,21-,22+,23+,27+,28-/m0/s1
4.3 InChlKey
FPVLVSUOCXHCMR-FPHOCJSOSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)OC)O)C5=CC=C(C=C5)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=C(OC4=C(C3=O)C(=C(C(=C4)O)OC)O)C5=CC=C(C=C5)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
