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
-2.8145 -2.2850 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 1.6096 0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 -0.7117 1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 -5.3400 1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 -5.7230 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 1.1338 -1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7158 -2.5465 1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1424 -0.8201 -1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1954 -0.0016 1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3645 -1.1411 -2.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9910 -2.5455 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 2.7436 2.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3223 2.3050 -0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 -0.3753 1.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4021 0.9115 1.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3445 4.7614 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -4.2828 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2089 -4.6212 0.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6487 -2.9635 1.1122 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9176 -3.4221 -0.6102 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9718 -0.5161 -0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3379 0.5605 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8660 -0.0341 -1.4559 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0825 1.1175 1.1807 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4660 -1.8623 0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7044 0.5828 -0.6769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4014 -3.6966 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4123 2.2741 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 0.3206 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 1.1593 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 1.2369 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 1.2102 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 0.4291 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 0.4792 -2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 1.8646 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 1.5569 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 0.5047 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7424 1.8901 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 2.4397 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6915 1.7448 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 3.5186 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3641 2.8243 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6839 3.7097 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1517 -4.2544 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -4.9317 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9697 -3.1009 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 -3.1673 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6814 -1.4451 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8953 1.3622 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 0.6826 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 0.3411 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 -1.6218 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 -0.1957 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 -4.5407 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9182 -3.8990 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8726 3.1092 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 1.9625 2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 -5.1015 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -5.4531 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 -2.4109 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8920 -1.4848 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7054 -0.7066 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 -1.7905 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 -1.8016 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 3.0326 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8252 -0.0703 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 2.4167 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 -0.0212 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 2.4478 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 4.2097 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4211 2.9718 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8382 0.1960 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2725 4.7411 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 18 1 0 0 0 0
5 59 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 60 1 0 0 0 0
8 21 1 0 0 0 0
8 61 1 0 0 0 0
9 22 1 0 0 0 0
9 62 1 0 0 0 0
10 23 1 0 0 0 0
10 63 1 0 0 0 0
11 27 1 0 0 0 0
11 64 1 0 0 0 0
12 28 1 0 0 0 0
12 65 1 0 0 0 0
13 31 1 0 0 0 0
13 39 1 0 0 0 0
14 33 2 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 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 25 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 24 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 28 1 0 0 0 0
24 51 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
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 66 1 0 0 0 0
35 38 2 0 0 0 0
35 67 1 0 0 0 0
36 39 1 0 0 0 0
36 40 2 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 70 1 0 0 0 0
42 43 2 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
4.3 InChlKey
CRHCCDOCWGWLSH-DEFKTLOSSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
