3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
1.1636 -1.3339 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 3.5532 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 -3.0407 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 1.6784 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3527 0.5131 0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3779 2.2773 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 2.6243 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7551 -2.1489 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0237 1.3624 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5797 0.0117 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 -0.9207 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -1.3692 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 2.3526 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0224 1.9793 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -0.7355 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1796 -1.1427 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 -2.4104 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 -0.4732 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 -2.1840 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -2.8179 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 0.8430 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7322 0.5132 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -0.8285 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 1.4344 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 0.9721 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 -1.7220 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 0.0767 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 -1.2677 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 1.7333 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1475 0.4702 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 1.2008 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -0.5238 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3844 0.1986 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0593 -1.8017 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1126 -0.4290 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6314 2.6050 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9989 1.9232 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9782 2.1973 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2164 1.2978 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 2.9123 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0461 0.0715 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 -2.5116 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -3.6272 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 4.1364 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 -2.7684 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8281 -3.7322 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 2.7966 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 2.4139 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2486 0.7537 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1011 2.1281 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3653 -3.0319 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 0.8520 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2465 -0.5583 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 1.1015 -1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 46 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 24 2 0 0 0 0
8 28 1 0 0 0 0
8 51 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3
4.3 InChlKey
VLVYYPSDJMDDBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O)CO
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
