3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
4.0636 -0.2038 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 0.9750 1.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 -1.9639 -0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5159 3.8066 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 0.2142 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5304 -2.0142 1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0090 0.7060 -1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 -2.8217 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9046 3.8515 -2.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 -4.5687 -0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 0.9436 0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8235 -2.3231 -1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9684 3.2885 0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 -0.8156 1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2530 2.6661 -0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2997 1.6891 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1253 -2.1641 1.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6197 1.0579 0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8308 -3.1902 0.3758 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9756 -1.0277 0.8919 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3169 -3.2648 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6986 1.8819 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4180 3.1474 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -4.1783 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 0.1750 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 0.6047 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 -0.2936 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 0.0545 -0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7291 0.0969 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 0.5656 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 -0.3325 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7593 -1.3667 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2367 -1.3538 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9599 -0.1214 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 0.9505 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9222 2.0913 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3475 -0.0426 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3080 2.1714 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0180 1.1090 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5588 -0.1666 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 2.1568 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 -2.5443 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 1.7252 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 -4.1684 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 -1.4394 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 -3.6294 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5823 1.2666 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8938 2.5143 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0447 2.3227 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0479 3.8422 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 -5.0897 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 -3.6722 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 4.3844 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9001 -2.8929 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3334 1.1337 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -3.5776 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6665 4.1552 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 -5.1518 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 0.9702 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 -0.6131 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 0.4293 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 0.9036 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 -0.6863 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 -1.7798 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 -2.0299 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3724 2.9223 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9205 -0.8655 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0978 1.1626 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9189 3.1736 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 17 1 0 0 0 0
6 54 1 0 0 0 0
7 16 1 0 0 0 0
7 55 1 0 0 0 0
8 19 1 0 0 0 0
8 56 1 0 0 0 0
9 23 1 0 0 0 0
9 57 1 0 0 0 0
10 24 1 0 0 0 0
10 58 1 0 0 0 0
11 28 1 0 0 0 0
11 35 1 0 0 0 0
12 33 2 0 0 0 0
13 38 1 0 0 0 0
13 69 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
27 31 2 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
28 61 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
39 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[4-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20-,21-,22-,23+,24+,25-,26+/m1/s1
4.3 InChlKey
FTVKHUHJWDMWIR-UXZKDMSHSA-N
4.4 Canonical SMILES
C1[C@@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@@](CO5)(CO)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
