3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.4704 0.3733 -0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6790 -1.8196 -0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2519 -0.8042 0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 -2.5559 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4607 1.9793 1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7017 3.6556 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 2.5633 -1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 -0.6784 1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 -1.0391 -3.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3051 -0.4484 -1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9145 1.2784 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9126 -0.3655 0.9612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9331 -1.4023 0.4104 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7335 0.9899 0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2634 1.3886 0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5078 -0.8506 0.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0483 2.5688 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -1.4998 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -1.2459 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 -1.4251 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7645 -0.9166 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 -0.8419 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -1.0964 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -0.4959 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 -0.2254 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 -0.3364 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 0.1683 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2654 1.5170 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 -0.8060 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6095 1.8897 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2524 -0.4333 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6029 0.9146 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7999 -0.2776 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2540 -1.7281 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 0.9550 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -0.6878 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8603 1.6316 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8473 -0.1205 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 -3.1878 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0959 2.0209 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 -1.3182 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4104 -1.6249 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5742 4.4416 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 -0.1594 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3584 -1.2486 -3.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 2.2890 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 -1.8610 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8695 2.9432 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0218 -1.1976 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9731 2.2475 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 23 1 0 0 0 0
9 45 1 0 0 0 0
10 24 2 0 0 0 0
11 32 1 0 0 0 0
11 50 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
4.3 InChlKey
JIVINIISUDEORF-ZFORQUDYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)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
