3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-3.9817 0.9276 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8602 -0.8230 -1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2401 -1.4972 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 0.9549 2.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 -0.9069 -1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 3.4303 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5780 -0.7326 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -3.0715 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4755 1.4889 -1.5964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 2.6893 -1.5239 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7868 -0.1070 0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9689 -0.8858 0.9404 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1490 0.6318 1.0287 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0223 -1.2559 -0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7837 1.3330 1.0539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7148 -0.4768 -0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9314 2.8497 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -0.7795 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 0.3984 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -1.9176 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 0.4292 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 -0.7063 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -1.8825 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 1.6561 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3166 0.4197 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 1.5757 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 0.2829 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 -4.1882 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 0.5020 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1502 -0.0667 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0658 0.3712 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5060 -0.1975 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4638 0.0214 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1237 -0.4670 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 -1.2673 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 0.9846 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8448 -2.3358 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 1.0888 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 -0.7477 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5152 3.2350 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 3.1528 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 -2.4568 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 0.6525 2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6147 0.0615 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 4.3943 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 -2.7314 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 2.4681 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 2.2426 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 -5.0172 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 -3.9911 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0482 -4.5153 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 0.7701 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 -0.2387 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8074 0.5417 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7454 -0.4712 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2158 -0.5243 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8080 0.3008 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7383 -1.4590 2.4319 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 42 1 0 0 0 0
4 13 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
9 19 1 0 0 0 0
9 48 1 0 0 0 0
10 24 2 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 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 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 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 46 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3
4.3 InChlKey
ROLSKYQOJWBOTN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC4C(C(C(C(O4)CO)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
