3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
1.0647 -0.5076 0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 -1.7949 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 2.8990 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 3.4834 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2443 -1.5572 0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 0.4450 -0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8684 -1.5215 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 1.8097 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6245 1.2449 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 -0.0962 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 0.5868 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 -0.7532 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 2.2934 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9772 1.5905 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2153 -1.0941 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2568 -0.0644 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 -0.0899 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 0.9281 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5008 -2.1401 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3752 -2.2531 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 -0.3833 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 -0.2893 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 -0.8768 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 -0.7827 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9793 -1.0765 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 0.5322 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 2.5348 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 1.7752 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -2.1391 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3151 0.1809 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 1.9528 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2446 -3.2029 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1176 -1.6598 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5926 -2.0487 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9006 -1.8552 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1174 -3.3180 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4613 -2.1662 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7614 -0.2331 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 -0.0779 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 2.9843 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0427 -1.1015 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6131 -0.9385 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6294 -1.7042 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 13 2 0 0 0 0
5 25 1 0 0 0 0
5 43 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-8,10,15,21,23H,9H2,1-2H3
4.3 InChlKey
JSAQPDCTCSLTHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=CC=C(C=C4)O)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
