3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.2370 0.6752 -0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 -0.8341 1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 3.8718 2.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 4.1881 -0.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 1.1555 3.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 0.8438 -3.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -0.8178 -0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 -2.9343 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 -0.9198 0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 1.6224 -0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 2.9415 -1.3743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 2.8118 1.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5280 3.0565 -0.1529 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2563 1.4738 1.7933 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9083 1.8356 -0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6249 0.3444 0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5091 2.0105 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -1.9643 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 -2.6179 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 -2.4617 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -2.1114 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3391 -3.7691 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 -3.6130 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 -4.2667 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 -2.8535 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 -0.2540 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 -0.9219 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 -2.2909 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -0.2980 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 1.0455 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 1.0019 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0807 1.6723 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7178 2.3780 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 2.8652 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4636 3.2901 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 1.5405 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9911 1.6534 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7081 0.1711 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4246 2.1285 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0087 2.8721 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 3.8398 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 3.9852 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7523 1.0913 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 0.9740 -4.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 -1.9816 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 -4.2911 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 -4.0032 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 -5.1630 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -3.8594 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9672 1.5636 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9453 -1.8120 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 3.2451 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7154 2.8070 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.1945 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 1.7352 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 28 2 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 31 1 0 0 0 0
10 33 1 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-6-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C22H22O11/c1-30-21-11(25)7-14-16(18(21)27)10(24)6-13(31-14)9-4-2-3-5-12(9)32-22-20(29)19(28)17(26)15(8-23)33-22/h2-7,15,17,19-20,22-23,25-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1
4.3 InChlKey
SYUXAJSOZXEFPP-IWLDQSELSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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
