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
4.3350 0.2157 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9169 1.2724 -0.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 0.8944 1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5099 3.6980 -0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5771 2.0268 -2.7313 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -0.4918 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8614 3.5647 0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2776 -2.0636 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9894 -0.2357 0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6150 -0.4207 -2.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 -1.2168 -1.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -1.3097 0.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3538 -2.2184 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 2.6064 1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 3.1429 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -4.9870 0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 2.8523 -0.7777 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0265 1.6303 -1.4780 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6172 2.4448 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9548 0.5630 -1.7111 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3313 -1.2260 -0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0165 0.0752 -0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1471 -0.9472 -1.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6437 1.3130 0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9807 1.0601 0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2029 0.0837 -0.9802 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5470 -0.7124 -2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5924 2.4263 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 0.4221 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 -0.0288 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 0.9411 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6675 1.4291 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 -0.4092 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 -0.8579 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 -0.8970 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 1.3242 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 1.8141 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -1.9386 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 -2.2422 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -2.6596 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 -3.2665 1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 -3.6840 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3195 -3.9874 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 3.4437 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8501 1.2365 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 2.1519 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 0.9279 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 -1.7695 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5486 0.5084 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6252 -1.8866 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 1.6849 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 0.6785 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4764 0.3836 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 -0.5271 -3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7710 -1.4743 -2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9976 2.8794 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8264 3.1121 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3925 2.3557 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0575 3.2075 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8545 2.3770 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 3.8364 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8147 -2.8778 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5240 -0.5931 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8437 -0.3117 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8687 -2.0372 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 2.0084 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -2.6645 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0888 -1.6959 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 -2.4327 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 3.3687 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -3.4992 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -4.2366 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2228 -5.3766 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 59 1 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 19 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 23 1 0 0 0 0
10 64 1 0 0 0 0
11 27 1 0 0 0 0
11 65 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 67 1 0 0 0 0
14 32 2 0 0 0 0
15 37 1 0 0 0 0
15 70 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 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 27 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 25 1 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 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
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 32 1 0 0 0 0
29 34 2 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 37 1 0 0 0 0
33 35 1 0 0 0 0
34 38 1 0 0 0 0
36 37 2 0 0 0 0
36 66 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
41 71 1 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,8-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-8-15(31)19(35)21(37)26(39-8)40-12-6-11(30)14-18(34)25(43-27-22(38)20(36)16(32)13(7-28)41-27)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19-22,26-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19+,20-,21+,22+,26-,27-/m0/s1
4.3 InChlKey
QYECIBJZFSVSHH-CPBWYJGASA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=C(O3)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
