3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-1.0780 -2.3506 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 0.3217 -0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 -2.1120 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3155 -0.2319 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2770 0.1531 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 0.0606 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 1.3925 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 2.6367 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 2.5517 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 1.2211 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 -1.0286 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 -1.1907 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 -2.3205 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 1.4348 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 -0.9727 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 1.1124 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 0.2562 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1835 -1.2885 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9571 -0.1372 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 0.4920 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 3.5177 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 2.7735 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9081 3.3700 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 2.6908 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -3.1404 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 -2.5601 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8206 2.3852 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9578 2.0011 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6587 -2.2614 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -2.8315 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5684 -1.1658 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -0.3426 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8421 1.4379 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1925 0.5147 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 18 2 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-5,13-diol
4.2 InChl
InChI=1S/C16H14O4/c1-19-13-5-9-3-2-8-4-10(17)6-12-15(8)14(9)11(7-20-12)16(13)18/h4-6,17-18H,2-3,7H2,1H3
4.3 InChlKey
WOGDWPQSZQNQRT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)CCC4=C3C(=CC(=C4)O)OC2)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
