3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
0.9344 -2.0353 -0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8982 2.0029 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -3.7813 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1108 2.3080 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 1.0926 -1.9314 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9790 -0.4064 1.3522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3401 0.1263 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -1.9224 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1540 -0.0043 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2123 -0.6827 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 -0.1827 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 -2.6545 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6642 1.5531 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8059 1.1569 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 0.7638 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -0.4039 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -0.9751 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 1.7203 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 1.1322 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2686 -0.0356 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3062 0.7324 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 -0.4248 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 0.9206 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 0.0122 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -2.1437 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -2.3527 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 1.0834 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 -0.9942 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 -2.0272 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2290 2.7678 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0728 1.7308 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 -0.3515 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.0489 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 1.3425 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2183 0.7311 -2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 23 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
4.2 InChl
InChI=1S/C18H12O5/c19-11-7-5-10(6-8-11)13-9-15(20)23-17-12-3-1-2-4-14(12)22-18(21)16(13)17/h1-8,13,19H,9H2
4.3 InChlKey
HIYSXSOFVXXATD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C2=C(C3=CC=CC=C3OC2=O)OC1=O)C4=CC=C(C=C4)O
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
