3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
0.4602 0.7350 1.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 2.9118 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 3.2655 -0.8569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 3.8927 2.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1356 2.0747 3.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 -1.4925 2.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 -0.6489 3.7410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6395 4.6455 -2.9867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 2.3156 -4.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 0.4732 -3.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 -2.1378 -0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -1.2249 3.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0484 -1.2456 3.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8872 -2.2014 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 -0.1713 -2.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 -2.6844 -2.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 2.0670 2.3304 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8956 2.5974 2.4028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7777 1.6646 3.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6250 0.2119 2.7819 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0130 3.6595 -2.1850 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6234 3.6930 -0.7967 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1448 2.2793 -2.8250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6052 1.8269 -2.7978 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1526 -0.1804 2.6593 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4094 2.9177 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 1.9429 -1.3739 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6622 1.6422 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -1.6738 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 -1.9812 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 -1.5028 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 -1.6837 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -2.1622 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 -1.9929 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 -1.5470 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 -2.1671 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 -1.0718 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 -3.4239 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9538 -1.7223 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7936 -2.0316 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -1.2430 -2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -3.5952 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 -2.5047 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 -2.5260 -2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 2.0684 3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 2.6992 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 1.7620 4.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 0.0520 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 3.9255 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 4.7304 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 1.5527 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1926 2.4264 -3.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 -0.2063 3.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4784 3.9454 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 2.4825 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 1.2215 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 1.7209 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 0.6443 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 2.3748 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 3.8128 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 3.0036 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7907 -0.5182 4.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5998 4.5156 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 2.9944 -4.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 0.2433 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 -2.4062 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 -0.0852 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3546 -4.2834 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9541 -1.6177 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 -4.5810 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 -1.1963 3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6887 -2.0702 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 -0.4756 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0467 -3.2823 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8023 -2.6610 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0367 -1.5237 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 60 1 0 0 0 0
5 19 1 0 0 0 0
5 61 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 62 1 0 0 0 0
8 21 1 0 0 0 0
8 63 1 0 0 0 0
9 23 1 0 0 0 0
9 64 1 0 0 0 0
10 24 1 0 0 0 0
10 65 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 71 1 0 0 0 0
14 40 1 0 0 0 0
14 72 1 0 0 0 0
15 41 1 0 0 0 0
15 73 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 66 1 0 0 0 0
37 41 1 0 0 0 0
37 67 1 0 0 0 0
38 42 2 0 0 0 0
38 68 1 0 0 0 0
39 40 2 0 0 0 0
39 69 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 70 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
4.3 InChlKey
KEIZXGINFPDITQ-GEBJFKNCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)OC)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
