3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
3.8916 -0.9135 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 1.3954 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9546 -0.9843 -0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3388 -3.2283 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4545 1.5346 -0.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2293 -3.0575 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 2.2194 -1.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 1.2186 3.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 2.4738 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 2.6132 -2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 -2.2200 -0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 -4.4624 -0.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5867 -0.8727 -0.5860 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8749 -2.1690 -0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9532 0.3345 0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3597 -2.0254 -0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4320 0.3265 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6197 -3.2657 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 1.5529 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8966 1.8052 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 1.4641 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 1.9657 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2336 1.8810 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 1.6275 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 2.0589 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 2.3003 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 2.3943 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 1.4329 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0503 -0.6920 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 -0.9144 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 0.1315 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5479 1.6749 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3600 0.6157 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8595 -1.8292 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5252 -3.0627 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3410 -3.3237 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5944 -0.7412 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -2.4326 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 0.3606 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -1.8633 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 0.4869 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 -4.1573 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -3.4333 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9820 -1.0850 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1082 -3.0105 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 1.5311 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -3.8560 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 1.8966 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 1.5573 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 1.9988 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7838 1.1905 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2534 -0.0855 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7959 2.6896 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2289 0.8255 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7348 -1.6600 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1241 -3.9166 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 44 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 15 1 0 0 0 0
5 46 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 27 1 0 0 0 0
8 21 1 0 0 0 0
8 51 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
10 27 2 0 0 0 0
11 30 1 0 0 0 0
11 36 1 0 0 0 0
12 36 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 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 18 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 30 2 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 35 2 0 0 0 0
34 55 1 0 0 0 0
35 36 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-3-(2-oxochromen-7-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C24H20O12/c25-9-18-20(28)21(29)22(30)24(36-18)35-16-8-15-11(5-13(16)26)6-17(23(31)34-15)32-12-3-1-10-2-4-19(27)33-14(10)7-12/h1-8,18,20-22,24-26,28-30H,9H2/t18-,20-,21+,22-,24-/m1/s1
4.3 InChlKey
TUTZDZAXMZIKAN-BKSKZGTRSA-N
4.4 Canonical SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
