3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-4.4030 0.9040 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 -0.0100 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 -3.5570 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -4.0058 0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4954 1.3773 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 2.3284 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9951 0.4980 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 0.0644 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7521 2.7761 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9642 -0.4575 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 1.9273 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 2.9288 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9211 2.8087 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.8180 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 -1.2993 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 -2.2432 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 -2.8020 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3678 -0.9325 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1928 -2.2597 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7134 -0.3260 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -0.6542 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 0.5751 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 -0.0813 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 1.1481 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 0.8199 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8392 2.2907 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5494 3.8426 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 2.2909 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 2.5624 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 4.0234 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 2.6276 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 3.8980 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4870 2.3554 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9745 2.5053 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -1.6253 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -2.9633 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 -1.3507 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 0.8394 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -4.1215 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5286 -0.3402 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6301 1.8394 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8588 2.6373 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1932 3.1751 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8531 1.7988 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 39 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C21H18O5/c1-21(2)9-8-14-18(26-21)11-16(23)19-15(22)10-17(25-20(14)19)12-4-6-13(24-3)7-5-12/h4-11,23H,1-3H3
4.3 InChlKey
ZBCMZXUJUABTJX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC)O)C
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
