3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-2.7651 -2.4719 -0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 0.9130 0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 -0.3636 -1.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 0.7594 -1.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7442 -2.9137 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -4.6121 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7628 -2.2697 -0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9071 -1.3962 2.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6237 -0.2349 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 -1.8729 -1.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 -4.1772 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 2.0864 2.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 2.4037 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 -0.8768 -1.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 3.1940 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -1.2126 -1.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0094 3.9002 1.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3927 -2.5196 0.7618 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5132 -3.7667 0.6725 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6831 -1.6380 -0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2771 -0.6620 0.9645 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9748 -1.4725 -0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0306 -3.3866 0.6683 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7903 -0.9132 -1.0585 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1874 0.2331 1.5595 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4643 -1.2388 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8020 0.0181 -0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1359 -4.6047 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7716 1.2930 2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 0.3984 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 1.1470 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 0.7249 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 0.3168 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 -0.1283 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 1.5983 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 1.9520 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 2.3764 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 2.7805 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 2.2017 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 1.9503 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0826 3.0245 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1330 2.5211 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 3.5954 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8234 3.3437 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3711 -2.0902 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7696 -4.3293 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1250 -2.4375 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0481 -0.0586 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3050 -1.7840 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7424 -2.9118 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4087 -0.3569 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 -0.3600 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 -0.7908 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -0.5753 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 -5.0778 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 -5.3409 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2926 0.8498 3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4625 1.9555 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9747 -3.5864 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5493 -4.1235 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3177 -2.7083 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4780 -0.7827 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 0.3597 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 -1.3825 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -4.9666 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 2.4752 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 3.7375 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -1.3694 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 3.9977 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 1.3176 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 3.2297 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 2.3178 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8315 4.2351 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2212 3.6195 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 25 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 59 1 0 0 0 0
6 19 1 0 0 0 0
6 60 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 22 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 28 1 0 0 0 0
11 65 1 0 0 0 0
12 29 1 0 0 0 0
12 66 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 33 1 0 0 0 0
14 68 1 0 0 0 0
15 37 1 0 0 0 0
15 69 1 0 0 0 0
16 34 2 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 28 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
31 33 2 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 36 2 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
41 71 1 0 0 0 0
42 44 2 0 0 0 0
42 72 1 0 0 0 0
43 44 1 0 0 0 0
43 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
4.2 InChl
InChI=1S/C27H30O17/c28-6-12-15(32)19(36)21(38)26(41-12)43-24-10(31)5-11-14(17(24)34)18(35)25(23(40-11)8-1-3-9(30)4-2-8)44-27-22(39)20(37)16(33)13(7-29)42-27/h1-5,12-13,15-16,19-22,26-34,36-39H,6-7H2/t12-,13-,15-,16-,19+,20+,21-,22-,26+,27+/m1/s1
4.3 InChlKey
GIHCVNUAKOTVCJ-DGCOUUTESA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
