3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
3.3241 0.1301 -0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 -2.4786 -0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0393 0.6174 1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 -0.4907 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -2.2940 -0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -4.0279 -2.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5928 1.2938 0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7249 3.7290 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 4.2536 1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 -5.2513 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 0.2468 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 2.1457 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3723 4.3048 -1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 4.0953 -1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -5.6847 1.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 -1.2064 -0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5448 -2.0396 -1.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8520 -3.3858 -1.5826 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4363 0.2878 0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3182 -1.1596 -0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3476 -3.1959 -1.7906 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3845 1.3481 -0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7654 2.7430 0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2838 3.0237 1.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3801 1.8820 1.9919 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6176 -4.5318 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 2.0443 3.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4378 0.1780 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -0.3861 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 1.5794 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 2.2500 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 1.5449 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 -1.7745 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 2.1579 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5180 3.5718 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 3.4776 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2221 1.4093 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7077 4.1829 -1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -2.7035 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -2.1595 1.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 -4.0175 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 -3.4734 2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9325 1.5648 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 -4.4025 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2504 0.6047 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9625 0.8308 2.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9024 -0.8342 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 -1.6425 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 -1.4844 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -4.0305 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 -0.6392 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 -0.6053 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -2.6426 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 1.1411 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 2.8359 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 3.1534 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 1.8547 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 -5.1277 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -4.3736 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 2.0380 4.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4427 2.9747 3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3655 1.2061 3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8484 -2.8188 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 -3.4647 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9917 0.4187 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 3.5226 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 4.1384 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -6.0882 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 1.7842 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 0.3743 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 5.2119 -1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7050 -2.4206 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1225 -1.4490 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0830 -4.7320 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4981 -3.7672 3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 2.5860 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 3.7844 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 5.0037 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9059 0.2760 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 0.4989 3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1932 1.8900 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4247 -1.0409 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8128 -1.4436 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 -1.2025 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 -6.1889 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 63 1 0 0 0 0
6 18 1 0 0 0 0
6 64 1 0 0 0 0
7 22 1 0 0 0 0
7 65 1 0 0 0 0
8 23 1 0 0 0 0
8 66 1 0 0 0 0
9 24 1 0 0 0 0
9 67 1 0 0 0 0
10 26 1 0 0 0 0
10 68 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
12 30 2 0 0 0 0
13 35 1 0 0 0 0
13 77 1 0 0 0 0
14 36 1 0 0 0 0
14 78 1 0 0 0 0
15 44 1 0 0 0 0
15 85 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 35 2 0 0 0 0
32 34 2 0 0 0 0
33 39 2 0 0 0 0
33 40 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 38 2 0 0 0 0
37 43 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
39 41 1 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 44 2 0 0 0 0
41 74 1 0 0 0 0
42 44 1 0 0 0 0
42 75 1 0 0 0 0
43 45 2 0 0 0 0
43 76 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
47 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(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]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
4.2 InChl
InChI=1S/C32H38O15/c1-12(2)4-9-16-17(35)10-18(36)20-23(39)29(27(45-28(16)20)14-5-7-15(34)8-6-14)46-32-30(25(41)22(38)19(11-33)44-32)47-31-26(42)24(40)21(37)13(3)43-31/h4-8,10,13,19,21-22,24-26,30-38,40-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24+,25-,26+,30+,31-,32-/m0/s1
4.3 InChlKey
CJJCKYUGKAVWRW-LBNASTDVSA-N
4.4 Canonical 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]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)O)CO)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
