3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
1.1446 2.4058 -0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 2.6841 1.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 1.9311 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 0.3560 0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 -0.2775 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 0.1166 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8710 0.6708 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1734 -1.6527 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5108 -0.8392 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5287 2.1303 -0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1417 -2.5964 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 -2.1900 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 1.5341 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 0.2585 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -0.5298 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5205 -2.0445 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 -1.0930 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 -0.2701 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -0.4921 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 0.0274 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 -0.1946 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 0.0651 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 2.6276 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 -3.6572 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 -2.9488 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 0.9933 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 -3.0951 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5734 -1.4050 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 -0.2944 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 -0.6912 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 3.6175 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 0.2284 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 -0.1662 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 0.5078 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 13 2 0 0 0 0
4 22 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-hydroxy-12-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one
4.2 InChl
InChI=1S/C18H12O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,17,19-20H/t17-/m1/s1
4.3 InChlKey
UYEXTCFTIVELSS-QGZVFWFLSA-N
4.4 Canonical SMILES
C1=CC2=C3C(=C1)[C@@H](OC(=O)C3=C(C=C2)C4=CC=C(C=C4)O)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
