3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
3.7916 -0.1866 0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 1.4179 1.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7140 0.0446 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5578 2.6763 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 3.4279 -0.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9447 -2.8203 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -1.0797 2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 -0.1260 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 3.1671 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2389 -4.6945 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 3.5936 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9027 -2.6705 -1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0379 -1.3971 -0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8812 0.3819 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4241 1.8344 -0.9052 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6791 -0.5647 -0.7343 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3389 2.1708 0.1177 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2361 1.1123 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1039 -2.0080 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 1.0553 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1341 1.9440 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -0.2063 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 1.5615 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 0.3020 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -0.5846 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1528 -4.1566 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 2.4758 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 0.7368 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -4.8876 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.9695 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 0.1745 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 -2.3478 2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4208 -0.9956 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2782 0.8132 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7063 -1.5271 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5636 0.2818 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7777 -0.8883 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 0.2688 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0790 2.0420 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 -0.5356 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 2.2795 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 1.1346 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6109 -2.0848 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7770 -2.3567 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 0.1286 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8775 2.5275 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 3.3501 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1216 -1.5488 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 2.6221 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -4.6192 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -5.9648 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 -4.6469 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 3.6899 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -2.2466 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -2.9209 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 -2.9157 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 -1.4944 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1307 1.7234 1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3892 0.7890 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0503 -2.9705 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6489 -0.8234 0.0457 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 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 26 1 0 0 0 0
7 22 1 0 0 0 0
7 32 1 0 0 0 0
8 24 1 0 0 0 0
8 28 1 0 0 0 0
9 21 1 0 0 0 0
9 53 1 0 0 0 0
10 26 2 0 0 0 0
11 27 2 0 0 0 0
12 35 1 0 0 0 0
12 60 1 0 0 0 0
13 37 1 0 0 0 0
13 61 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 35 1 0 0 0 0
33 57 1 0 0 0 0
34 36 2 0 0 0 0
34 58 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C24H24O13/c1-9(25)34-8-17-19(29)21(31)22(32)24(36-17)37-23-16(33-2)7-15-18(20(23)30)13(28)6-14(35-15)10-3-4-11(26)12(27)5-10/h3-7,17,19,21-22,24,26-27,29-32H,8H2,1-2H3/t17-,19-,21+,22-,24+/m1/s1
4.3 InChlKey
FCWFMVZRISJKEB-NZXWXYQFSA-N
4.4 Canonical SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)OC)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
