3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
4.5898 1.2201 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 2.2645 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 0.5204 2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -1.1222 -0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 -1.1913 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2530 -0.0451 -0.4159 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0275 -0.4765 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 0.8880 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6611 -0.0650 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -2.4354 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 -1.5657 1.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7326 -0.9689 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 0.5448 0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7498 -0.5889 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 1.3173 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 0.0052 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 1.8046 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 1.7516 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 0.1018 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 0.1117 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 -0.3197 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3849 -0.2996 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 -0.7310 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8169 -0.7210 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -0.1052 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4651 -2.8518 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2262 -2.2086 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 -3.2192 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 -2.0473 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 -2.2676 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 -0.6887 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -2.0344 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 0.8452 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9458 -1.0583 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 -1.3676 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6242 0.2377 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2303 0.8086 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1852 -0.9375 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 2.8674 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3816 1.5210 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 2.5665 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 -0.3319 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 -0.2921 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 -1.0571 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 0.4594 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5779 -1.0510 0.3484 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 15 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
3 45 1 0 0 0 0
4 24 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 17 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,6R)-2,3,3-trimethyl-2,5,6,7-tetrahydrofuro[3,2-g]chromen-6-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C20H22O4/c1-11-20(2,3)16-7-12-6-13(10-23-18(12)9-19(16)24-11)15-5-4-14(21)8-17(15)22/h4-5,7-9,11,13,21-22H,6,10H2,1-3H3/t11-,13-/m0/s1
4.3 InChlKey
ANHPMZQXTAKLGG-AAEUAGOBSA-N
4.4 Canonical SMILES
C[C@H]1C(C2=C(O1)C=C3C(=C2)C[C@@H](CO3)C4=C(C=C(C=C4)O)O)(C)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
