3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
0.3826 0.9654 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 1.2613 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 -0.6829 2.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 3.1184 2.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3009 4.6423 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 1.0612 4.6073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 0.4910 3.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -2.1016 2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 2.4768 -3.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 -0.5185 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 -0.8360 -0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -4.8191 -1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8275 -4.5563 -1.5652 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 2.4874 -1.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7152 1.2758 0.8376 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9414 2.7833 0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9013 0.8292 -0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2389 3.2187 0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3075 2.6828 -1.1300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3141 0.6923 2.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0507 1.1132 3.1812 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1513 0.1801 2.6736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7970 -1.2825 2.9449 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3929 -1.5934 2.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8389 -0.6789 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6416 3.0107 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 -1.3145 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 -1.4354 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0647 -3.0000 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -2.7015 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -2.8240 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -3.4625 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -3.3453 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 -1.1231 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 -2.4458 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3385 -1.6868 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 -0.1751 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -0.5789 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6115 1.1238 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 0.3158 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 2.0186 -2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 1.6147 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7041 3.7994 -2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 0.7359 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 3.3426 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1276 1.2768 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 2.8647 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 3.1102 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0735 1.2407 3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 2.1453 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 0.3309 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -1.4882 4.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -1.5263 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 2.5479 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8058 4.0907 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 2.6731 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 4.9656 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -3.7627 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 -3.1197 3.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 -3.1841 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3276 1.7143 4.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5846 1.4245 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -1.9460 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8248 -3.4671 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 2.6922 -3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 -2.9143 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2002 -1.0426 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 -2.2102 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2466 -2.3707 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -5.1500 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -1.5737 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 1.4622 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1891 -0.0024 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4323 3.0111 -2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6452 4.3587 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 3.7789 -3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0312 4.3300 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 18 1 0 0 0 0
5 57 1 0 0 0 0
6 21 1 0 0 0 0
6 61 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 26 1 0 0 0 0
9 65 1 0 0 0 0
10 27 1 0 0 0 0
10 34 1 0 0 0 0
11 28 1 0 0 0 0
11 36 1 0 0 0 0
12 32 1 0 0 0 0
12 70 1 0 0 0 0
13 33 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 26 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 29 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 64 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 37 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
39 72 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
41 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C29H34O14/c1-11-21(33)23(35)25(37)29(40-11)43-28-24(36)22(34)18(10-30)42-27(28)20-17(39-3)9-15(32)19-14(31)8-16(41-26(19)20)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-25,27-30,32-37H,10H2,1-3H3/t11-,18+,21-,22+,23+,24-,25+,27-,28+,29-/m0/s1
4.3 InChlKey
ATIGSOIKRFUQFL-TTWQRZRWSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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)OC)O)OC)CO)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
