3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.9970 -4.2783 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0998 -0.9986 1.3992 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 1.1652 -0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -2.9262 -0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 1.0090 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 3.1575 0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 3.2413 0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4623 0.0023 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 -3.2043 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 -2.1045 0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0603 -1.5690 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -0.8629 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 -3.7615 1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 -2.6830 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 0.5073 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 -1.5869 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 1.1481 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -0.9430 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 0.4273 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 2.5928 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 2.5282 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 3.2493 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -3.5863 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 2.3775 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 1.7560 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 2.2009 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 0.9578 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 1.4027 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3674 0.7812 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 -2.5281 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 -2.3813 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 -0.8826 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 -4.1819 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -2.9900 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 -4.5793 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -2.3574 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 -1.8591 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -3.4800 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 -0.4302 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -4.9681 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 -1.4495 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 4.3144 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9443 1.9578 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -3.5475 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -3.2115 -1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 -4.6426 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 1.8887 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 2.6821 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 0.4749 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0964 1.2725 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -0.0124 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 43 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 20 2 0 0 0 0
8 29 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
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 42 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C21H22O8/c1-21(2,26)17(25)8-13-16(27-3)9-14(23)19-15(24)10-18(29-20(13)19)28-12-6-4-11(22)5-7-12/h4-7,9-10,17,22-23,25-26H,8H2,1-3H3/t17-/m1/s1
4.3 InChlKey
HMAXHMGOPUQMEH-QGZVFWFLSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C(C2=C1OC(=CC2=O)OC3=CC=C(C=C3)O)O)OC)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=CC2=O)OC3=CC=C(C=C3)O)O)OC)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
