3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
3.3242 0.9036 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 2.7161 -0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 -1.3195 0.5263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7815 4.0919 -1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 1.8149 -3.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 0.8430 -1.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6406 -0.4455 -0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3411 0.9141 1.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -0.5461 3.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 5.1697 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -1.4887 -0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 2.4420 -1.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 -2.5668 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9574 2.7958 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 1.6522 1.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9284 -1.0206 2.0261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -4.1424 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 -4.7024 -1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 1.7581 -0.9201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6898 3.1666 -0.4095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8836 1.1593 -1.7462 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2745 3.2300 0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5333 1.3391 -1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2855 -0.0852 -0.1723 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6953 0.4543 0.0815 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9752 0.5706 1.5821 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6659 -0.7447 2.2937 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8529 4.6531 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -1.2165 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 0.3409 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 -0.9440 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6670 1.2630 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 0.6826 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 -0.6693 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -1.9296 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8823 1.4697 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 -1.2439 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -2.5803 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2505 -2.2115 -2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9352 0.8927 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8966 -0.4614 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 -3.5130 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 -3.1441 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -3.7949 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3364 -3.4807 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0947 1.7248 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 -3.7972 2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 1.8596 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 3.4717 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 0.0937 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2452 2.6212 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 0.7716 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1846 -0.3578 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8522 1.4318 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 1.3746 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4101 -1.5005 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 4.6546 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 5.3047 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 -2.2057 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -0.5567 2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 4.0785 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6696 1.6537 -3.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4693 -0.4716 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5119 1.7476 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -1.3935 4.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 6.0711 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2177 -2.3200 0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7605 -1.7205 -3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 -3.3548 -3.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 3.0816 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 -1.9506 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 -4.4874 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 -3.4589 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3899 -3.2480 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8671 2.3652 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5209 0.7314 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7707 2.1635 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -4.7666 -2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 -4.3827 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -4.0792 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5101 -2.7419 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 20 1 0 0 0 0
4 61 1 0 0 0 0
5 21 1 0 0 0 0
5 62 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 63 1 0 0 0 0
8 26 1 0 0 0 0
8 64 1 0 0 0 0
9 27 1 0 0 0 0
9 65 1 0 0 0 0
10 28 1 0 0 0 0
10 66 1 0 0 0 0
11 31 1 0 0 0 0
11 34 1 0 0 0 0
12 32 2 0 0 0 0
13 37 1 0 0 0 0
13 45 1 0 0 0 0
14 36 1 0 0 0 0
14 70 1 0 0 0 0
15 40 1 0 0 0 0
15 46 1 0 0 0 0
16 41 1 0 0 0 0
16 71 1 0 0 0 0
17 42 1 0 0 0 0
17 47 1 0 0 0 0
18 44 1 0 0 0 0
18 78 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 28 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 29 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
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 36 2 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
38 67 1 0 0 0 0
39 43 2 0 0 0 0
39 68 1 0 0 0 0
40 41 2 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 69 1 0 0 0 0
45 72 1 0 0 0 0
45 73 1 0 0 0 0
45 74 1 0 0 0 0
46 75 1 0 0 0 0
46 76 1 0 0 0 0
46 77 1 0 0 0 0
47 79 1 0 0 0 0
47 80 1 0 0 0 0
47 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C29H34O18/c1-40-12-6-9(4-5-10(12)31)22-27(18(36)14-17(35)24(41-2)20(38)26(42-3)23(14)45-22)47-29-21(39)25(16(34)13(7-30)44-29)46-28-19(37)15(33)11(32)8-43-28/h4-6,11,13,15-16,19,21,25,28-35,37-39H,7-8H2,1-3H3/t11-,13?,15?,16-,19+,21?,25?,28-,29-/m0/s1
4.3 InChlKey
WDUYBXKVCQBWDD-CHOIMDSXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O[C@H]4C(C([C@H](C(O4)CO)O)O[C@H]5[C@@H](C([C@H](CO5)O)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
