3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
1.4831 -0.4050 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 -1.8415 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 -2.5988 -1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 -0.7581 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -3.7944 -1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 1.4823 1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9635 2.0258 0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 0.4187 -0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 -4.3276 -0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8515 -2.3067 1.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9344 0.3156 1.3272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -2.2457 -0.2794 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8723 -0.8019 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3705 -2.4057 -1.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6079 -0.2672 0.8430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1958 -1.7675 -0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6990 1.2091 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 -1.9380 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 -0.7871 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -3.1937 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1162 -0.8944 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 -2.1497 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 -3.2991 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 0.3353 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 1.5797 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 2.8682 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 1.6070 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 2.8193 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 3.7468 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 3.0624 -1.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 4.9178 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 4.2331 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 5.1608 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 -2.9356 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.1720 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -1.9756 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 -0.7392 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -2.3146 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 -2.0165 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6852 -1.3050 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 -4.1930 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3453 -4.2771 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7108 2.5287 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 3.4156 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 3.2902 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 2.9490 2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 -5.1011 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 -1.4446 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1572 3.5725 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 2.3501 -2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 5.6391 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0834 4.4225 -3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 6.0721 -1.6035 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 39 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 17 2 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 20 1 0 0 0 0
9 47 1 0 0 0 0
10 22 1 0 0 0 0
10 48 1 0 0 0 0
11 24 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 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
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 43 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C22H20O11/c1-30-21(29)20-16(27)15(26)17(28)22(33-20)32-18-12(25)7-10(23)14-11(24)8-13(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22-23,25-28H,1H3/t15-,16-,17+,20-,22+/m0/s1
4.3 InChlKey
ZJRFPRYGQKEZIP-NTKSAMNMSA-N
4.4 Canonical SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4)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
