3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
0.9570 -0.4072 0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -1.5919 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 3.6031 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1109 -1.5976 0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 0.5194 -0.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9975 -1.2871 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 1.8926 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6915 1.3821 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 0.0332 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 0.7769 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6814 -0.5708 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 2.4071 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0361 1.7579 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 -0.9419 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3524 0.1778 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2899 -0.0461 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4381 1.1496 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 -1.8815 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5187 -2.0160 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0527 -0.3662 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8096 -0.2471 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 -0.8881 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0938 -0.7688 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8574 -1.0893 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 0.6029 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 2.5982 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 1.8629 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 2.8088 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 -1.9928 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4042 0.4473 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 2.1931 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4145 -2.9493 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 -1.4034 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7353 -1.7651 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 -1.6356 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 -3.0862 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6024 -1.9053 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 -0.2152 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2265 -0.0152 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -1.1335 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4931 -0.9257 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4932 -1.7606 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 12 2 0 0 0 0
4 24 1 0 0 0 0
4 42 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H18O4/c1-20(2)8-7-13-9-15-16(22)10-17(12-3-5-14(21)6-4-12)23-19(15)11-18(13)24-20/h3-9,11,17,21H,10H2,1-2H3/t17-/m0/s1
4.3 InChlKey
AZNAWXMYPBINIJ-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC(CC3=O)C4=CC=C(C=C4)O)C
4.5 lsomeric SMILES
CC1(C=CC2=CC3=C(C=C2O1)O[C@@H](CC3=O)C4=CC=C(C=C4)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
