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
5.2152 1.4279 0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5540 1.3200 0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5159 -0.1585 -2.0982 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2070 -0.7690 -1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8750 1.5600 -0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6116 -0.7589 0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8541 3.3221 -0.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2840 4.6383 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3566 1.3105 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 3.8088 1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -2.2564 1.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 -1.2344 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 2.5060 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2535 1.5801 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 -3.7415 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4904 -3.0639 -0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9222 -0.6430 -0.8156 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3845 -0.2610 -0.5715 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0409 0.0040 0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5473 1.2580 -0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5539 1.8277 0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6107 2.6263 -0.8343 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5760 3.4209 -0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5756 -0.3465 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7852 1.2223 -0.2558 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2824 2.6099 0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4241 0.5375 -0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5829 3.3527 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -1.4805 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 3.3103 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 0.4699 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -1.7914 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 0.1557 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 -0.9771 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 -1.7278 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 -2.9807 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -2.3489 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 -2.5336 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 -3.2114 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 -1.5538 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 -2.8818 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -3.6875 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 -3.8616 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8096 -1.7323 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7368 -0.7314 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3640 -0.3387 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4098 1.7209 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7902 1.4739 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2968 2.5640 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9908 3.6927 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4820 0.6298 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 2.4645 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 0.4445 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 3.7599 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5720 3.7324 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 0.8106 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0698 -1.7309 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7121 3.4266 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 4.2922 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0124 1.1582 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 0.7883 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4939 2.7918 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 4.4143 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6814 1.6591 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6709 4.7806 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 -3.0079 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 2.9680 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 2.0188 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 -4.0792 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0119 -0.6674 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 -4.4602 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5822 -4.7648 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6097 -3.9169 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 17 1 0 0 0 0
3 56 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 20 1 0 0 0 0
5 60 1 0 0 0 0
6 27 1 0 0 0 0
6 35 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 25 1 0 0 0 0
9 64 1 0 0 0 0
10 28 1 0 0 0 0
10 65 1 0 0 0 0
11 29 1 0 0 0 0
11 66 1 0 0 0 0
12 34 1 0 0 0 0
12 37 1 0 0 0 0
13 30 1 0 0 0 0
13 67 1 0 0 0 0
14 31 1 0 0 0 0
14 68 1 0 0 0 0
15 36 2 0 0 0 0
16 41 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 21 1 0 0 0 0
20 47 1 0 0 0 0
21 28 1 0 0 0 0
21 48 1 0 0 0 0
22 23 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 29 2 0 0 0 0
24 31 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
32 36 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
35 40 1 0 0 0 0
35 41 2 0 0 0 0
36 39 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
38 42 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
41 43 1 0 0 0 0
42 43 2 0 0 0 0
42 71 1 0 0 0 0
43 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-11(32)5-14-17(21(18)35)10(31)4-12(40-14)8-1-2-9(30)13(3-8)42-27-25(39)23(37)20(34)16(7-29)43-27/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15?,16?,19-,20-,22+,23?,24?,25?,26+,27-/m1/s1
4.3 InChlKey
RKWLAYUASOOQTJ-ZFWWAFFJSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
-
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
