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
1.8074 1.9070 -0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 0.0594 -1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 4.9169 1.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 2.5741 1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3735 1.1057 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 2.7874 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -2.6031 -0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 0.6957 -2.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 3.9925 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 0.2418 -2.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9802 -3.5577 -0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 -3.6702 1.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8577 -1.7368 1.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 3.8894 0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3733 3.0978 0.1492 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8879 2.9594 0.5364 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2152 1.9326 -0.8281 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9805 1.0925 -0.4820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5572 3.7049 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 -0.7165 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 -1.8200 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -0.2978 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 -1.1411 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 3.0511 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 -2.2540 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 -2.3046 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0357 -0.8339 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6496 -3.0682 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 1.9927 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 -2.4121 1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 -2.6553 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1158 -1.6499 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 -2.7649 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3047 -2.8703 2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2715 -3.1135 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -3.2210 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9102 2.0307 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 1.0438 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7820 0.2405 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0867 0.9132 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7613 -0.6935 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0660 -0.0206 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 -0.8240 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 4.3631 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 3.7389 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 2.5099 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1109 2.3188 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 0.6075 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 4.1471 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 4.5028 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 5.4778 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 1.9957 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1385 1.6663 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5021 -3.9372 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2496 1.2102 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -2.1395 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0171 -2.5856 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 -1.4119 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 -2.9490 3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1064 -3.3867 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2398 2.8270 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4642 0.7475 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7852 -3.1948 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4386 -3.6812 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 0.3200 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2289 1.5295 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6308 -1.3146 2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 -0.1134 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5755 -1.6920 0.9475 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 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 15 1 0 0 0 0
4 52 1 0 0 0 0
5 17 1 0 0 0 0
5 53 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 22 2 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 62 1 0 0 0 0
11 33 1 0 0 0 0
11 63 1 0 0 0 0
12 36 1 0 0 0 0
12 64 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 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 37 2 0 0 0 0
29 55 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 65 1 0 0 0 0
40 42 2 0 0 0 0
40 66 1 0 0 0 0
41 43 2 0 0 0 0
41 67 1 0 0 0 0
42 43 1 0 0 0 0
42 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26-,27-,30+/m1/s1
4.3 InChlKey
DVGGLGXQSFURLP-NEGKXOQXSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)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
