3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-4.3949 1.1614 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 2.3464 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0449 -2.3183 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 -0.5555 2.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4508 -0.4992 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 0.2004 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7506 -0.6342 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 0.7161 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3999 -0.0129 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 -0.9964 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -1.2534 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 1.3341 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7884 -1.6511 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 1.7002 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3167 0.4795 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2971 0.4997 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 0.5936 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -0.3740 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 2.0131 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 0.2993 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 -0.2609 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 0.5911 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -2.9361 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 -0.5291 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 0.3230 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1154 -0.2370 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8464 -2.0066 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5419 -2.7054 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 2.7517 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 1.5272 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7306 0.3139 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2082 -0.1557 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6194 1.5476 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1874 -0.1351 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 0.3490 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2994 -1.4065 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1515 2.7094 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 2.2361 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 1.0224 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 -3.9946 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 -2.4858 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7994 -2.8605 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8500 -0.9658 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 0.5513 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 -0.9366 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7109 -0.8843 0.6734 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 12 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 26 1 0 0 0 0
5 46 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 18 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(5-methoxy-2,2-dimethyl-8H-pyrano[3,2-g]chromen-7-yl)benzene-1,3-diol
4.2 InChl
InChI=1S/C21H20O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-10,22-23H,11H2,1-3H3
4.3 InChlKey
LDZFETFUTCHVSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C3=C(C=C2O1)OCC(=C3)C4=C(C=C(C=C4)O)O)OC)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
