3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
1.7808 1.3319 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -0.0145 1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -2.4945 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7541 0.7055 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4583 -0.3038 0.2816 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3611 -0.7265 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -0.8580 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 -0.7065 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -0.0080 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 2.2693 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 -0.3463 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3316 -0.5400 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2143 -0.0282 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -2.2408 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 1.6661 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 0.3501 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5050 -1.9293 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 3.1309 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 3.1390 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -2.7763 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 -0.3326 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5423 0.3363 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0504 0.0190 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4591 0.3572 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4370 0.7943 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 -1.8101 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 -0.2434 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -1.7859 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -0.4455 2.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2807 -2.9214 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 2.3411 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 -0.0446 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 2.5185 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 3.5914 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 3.9278 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 3.5997 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 2.5325 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5778 3.9362 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 -3.8561 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -0.5910 -2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 0.5984 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7558 0.0277 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 -3.4630 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2469 0.6654 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 24 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 22 1 0 0 0 0
14 20 2 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
4.2 InChl
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
4.3 InChlKey
FWNBCUTXAPZFIT-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C=CC(=C2O1)C3CC4=C(C=C(C=C4)O)OC3)O)C
4.5 lsomeric SMILES
CC1(C=CC2=C(C=CC(=C2O1)[C@H]3CC4=C(C=C(C=C4)O)OC3)O)C
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
