3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-1.6772 2.3201 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 0.6930 0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 1.9340 0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 4.3319 0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 0.9523 -1.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3305 -1.7506 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 2.2827 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 2.5920 0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8800 1.3723 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0332 -1.3776 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3285 -3.8047 -1.9366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0863 -4.9446 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 1.9860 0.4665 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6430 3.3611 -0.0243 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5342 0.8743 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1173 3.3836 -0.1910 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0204 1.0122 -0.5716 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6297 4.6868 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 0.1507 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0831 -1.1702 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 1.0722 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 0.4516 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -0.9338 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -2.1581 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 1.2342 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -1.5466 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 0.6189 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8272 -0.7687 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 -2.5225 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 -2.7298 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6972 -3.4579 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -3.6650 1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -4.0291 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8777 1.1128 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4740 -1.5639 -1.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 1.8347 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1426 3.6068 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8091 -0.0985 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6304 3.2885 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 0.3295 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 4.6662 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 4.8231 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8927 5.5522 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8206 2.0174 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 4.1410 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 0.1939 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 -2.6277 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -2.0835 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 -2.4563 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 -4.1064 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 2.9374 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 0.4453 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4551 0.6930 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3586 2.0632 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5705 -0.6011 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7795 -2.2112 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4550 -2.0459 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 -3.3078 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4229 -5.0766 -0.4216 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 20 1 0 0 0 0
6 23 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 27 1 0 0 0 0
9 34 1 0 0 0 0
10 28 1 0 0 0 0
10 35 1 0 0 0 0
11 31 1 0 0 0 0
11 58 1 0 0 0 0
12 33 1 0 0 0 0
12 59 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15-,18+,19+,23-/m0/s1
4.3 InChlKey
NVZCGVLCUJLTSA-BOCAMIPNSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)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
