3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.1305 -0.8342 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6262 -0.3906 -0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 2.6642 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 1.8860 -0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7336 2.9064 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 -2.8688 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1567 -0.9003 0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 -0.6587 -2.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0991 0.5772 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 -0.6731 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 0.2967 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 -0.0174 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 1.7816 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 1.5590 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 0.6805 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2684 -1.8307 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 -0.4787 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 -1.7318 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 -0.1923 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 -0.1395 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -0.4887 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 -0.4360 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8294 -0.6105 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3248 -0.3099 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0458 0.2095 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7954 -2.8079 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 -0.0996 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 -0.0066 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 -0.5303 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 2.3833 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4820 2.6126 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.6217 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1209 -1.1860 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3969 -0.2792 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0526 0.6031 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8568 -0.8985 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8662 0.8173 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9396 0.8251 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0697 -0.1723 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
8 21 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3
4.3 InChlKey
MBAMSENKVRMPKA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)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
