3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-0.1325 -0.1655 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 0.7213 -0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -4.1728 0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4760 2.8144 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 1.2620 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 0.5889 2.2781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -1.0557 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0284 -2.4151 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 -0.5969 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 -1.9759 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 0.3637 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 -2.9680 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -2.4254 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4580 -0.4360 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 -0.1333 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 1.8402 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -1.4972 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 2.6473 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 -3.8645 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 -0.2040 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1693 -0.0978 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 2.3986 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4909 2.0958 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2838 0.3661 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 4.1553 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4378 0.4723 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 0.7042 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8942 1.5780 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8247 -1.1594 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 -3.1079 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -2.3608 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.8105 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 -4.3962 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 -4.3481 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 -3.9824 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 -0.4533 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 -0.2728 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2478 1.8901 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 2.3041 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 3.4543 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2749 4.5361 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 4.5454 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 4.5854 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9316 0.7092 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1849 0.2929 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8654 2.0120 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0963 0.6796 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3481 2.3388 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 12 2 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 32 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 26 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 27 2 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3-hydroxy-4-methoxyphenyl)-5,9,10-trimethyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C22H20O6/c1-10-7-18-20(11(2)12(3)22(25)28-18)21-19(10)15(24)9-17(27-21)13-5-6-16(26-4)14(23)8-13/h5-8,17,23H,9H2,1-4H3/t17-/m0/s1
4.3 InChlKey
HGGNIRHLMOHKMD-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)C)C)C3=C1C(=O)C[C@H](O3)C4=CC(=C(C=C4)OC)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
