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
4.3116 0.4225 0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 0.3310 1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 1.2240 3.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 2.8252 3.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6347 1.6427 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 0.1785 -1.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 -2.0258 0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6885 -4.3476 -2.7571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6644 -1.7231 2.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 -3.0598 -3.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 2.6003 -1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 4.9879 -1.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7286 -0.9352 1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 0.2688 1.6499 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7651 1.4474 2.4982 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8853 0.3209 0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2838 1.6014 2.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7537 1.6081 0.9631 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5470 -0.9168 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 1.6497 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -0.9476 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3833 -2.0321 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 -2.0899 -2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0799 -3.1753 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 -3.2085 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -0.7362 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -2.0941 -2.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5227 0.1741 -2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 -0.8603 -2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 -0.4927 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 1.4356 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -1.4049 2.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6149 1.4286 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 2.6337 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 -1.2819 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3392 2.6197 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 3.8247 -2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7374 3.8178 -2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 -0.0301 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 -2.4172 2.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5726 0.0863 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8045 -2.3008 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3797 -1.0489 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 -0.6531 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 2.3735 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 1.2052 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 0.7873 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 2.4779 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 2.5506 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7214 0.7650 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.3948 4.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 3.5546 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -4.0462 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6059 1.6647 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 -2.8825 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8088 -0.8359 -3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5438 0.4242 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8727 -4.2563 -3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 -2.3200 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 0.4976 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 2.6560 -2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 4.7509 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6039 0.8829 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 -3.4010 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 1.6870 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0090 1.0676 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4281 -3.1887 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 5.7108 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9525 0.0003 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 17 1 0 0 0 0
4 52 1 0 0 0 0
5 20 1 0 0 0 0
5 54 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 22 1 0 0 0 0
7 55 1 0 0 0 0
8 25 1 0 0 0 0
8 58 1 0 0 0 0
9 26 2 0 0 0 0
10 27 2 0 0 0 0
11 36 1 0 0 0 0
11 65 1 0 0 0 0
12 38 1 0 0 0 0
12 68 1 0 0 0 0
13 43 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
39 41 1 0 0 0 0
39 63 1 0 0 0 0
40 42 2 0 0 0 0
40 64 1 0 0 0 0
41 43 2 0 0 0 0
41 66 1 0 0 0 0
42 43 1 0 0 0 0
42 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O13/c31-12-22-26(39)27(40)30(43-23(38)8-3-13-1-5-15(32)6-2-13)29(42-22)25-19(36)10-18(35)24-20(37)11-21(41-28(24)25)14-4-7-16(33)17(34)9-14/h1-11,22,26-27,29-36,39-40H,12H2/b8-3+/t22-,26-,27+,29+,30-/m1/s1
4.3 InChlKey
XIKYOEXOYRWIOU-HJBGGDBQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)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
