3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-6.4762 -0.0165 0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5747 -0.3515 0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6934 -1.3778 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3280 -0.2228 -0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5948 1.8449 1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8177 -1.9972 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5141 0.7961 0.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 1.8312 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0617 -0.8542 -2.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4187 2.4965 -0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 1.6673 2.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7312 -2.9664 0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 1.0652 -1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 -2.7486 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4129 -1.3763 0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7806 0.7193 0.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0125 0.3237 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9161 -0.9782 0.5116 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2724 0.3346 -0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3111 1.0739 1.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9908 -0.7163 -0.9856 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4832 -1.3993 0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1943 1.3937 0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5675 -0.2992 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7985 0.8360 -0.2352 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0317 1.3589 2.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0648 -2.6438 0.9543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 -1.1991 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5271 1.5151 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 -0.1563 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 -2.0593 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0543 1.2120 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6559 1.4952 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 0.0243 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 -0.8351 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 0.8687 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -1.8806 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 0.5260 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 0.8889 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 1.1721 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 -0.6271 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 1.2618 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9950 1.2052 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0875 -0.1028 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0382 -0.8641 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4421 0.1740 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0202 1.9617 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2251 -1.6994 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3753 -1.6166 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2532 1.7864 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2827 0.5889 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6975 0.6197 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2426 0.4775 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6224 2.2045 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7062 -3.4986 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0903 -2.4571 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3701 -1.0197 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3209 2.5842 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7073 -2.1158 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3908 0.9649 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8563 0.0091 -2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3704 2.1688 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 1.8403 3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 -3.7573 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 0.5090 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 -2.8701 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 1.2384 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0190 1.7306 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 0.6537 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 1.1657 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0093 2.1277 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8081 -2.5175 1.4218 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 22 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 57 1 0 0 0 0
5 16 1 0 0 0 0
5 58 1 0 0 0 0
6 18 1 0 0 0 0
6 59 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 21 1 0 0 0 0
9 61 1 0 0 0 0
10 23 1 0 0 0 0
10 62 1 0 0 0 0
11 26 1 0 0 0 0
11 63 1 0 0 0 0
12 27 1 0 0 0 0
12 64 1 0 0 0 0
13 34 1 0 0 0 0
13 42 1 0 0 0 0
14 37 1 0 0 0 0
14 72 1 0 0 0 0
15 41 2 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 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
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
30 65 1 0 0 0 0
31 37 1 0 0 0 0
31 66 1 0 0 0 0
32 39 1 0 0 0 0
32 67 1 0 0 0 0
33 40 2 0 0 0 0
33 68 1 0 0 0 0
34 35 1 0 0 0 0
35 37 2 0 0 0 0
35 41 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
38 41 1 0 0 0 0
38 42 2 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-11-3-1-10(2-4-11)13-9-38-15-6-12(5-14(30)18(15)19(13)31)40-27-25(37)23(35)21(33)17(8-29)42-27/h1-6,9,16-17,20-30,32-37H,7-8H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
4.3 InChlKey
OUJDQONJYHNTDX-UMUUNPGWSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=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=COC3=CC(=CC(=C3C2=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
