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
0.7274 2.2729 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 1.5488 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 -1.0383 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 0.7244 -0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -0.3505 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 -0.0773 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 -1.6676 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -2.8109 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 -2.5000 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -1.1174 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 0.7340 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 1.2269 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 2.1206 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 -1.8863 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5745 0.5045 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 -0.8370 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 -0.8031 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 1.4933 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8520 0.4618 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9052 2.0013 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 -3.0166 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 -3.7177 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 -2.5637 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 -3.2609 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 2.4437 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 2.8254 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 -2.8999 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 -1.6297 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 2.5046 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 -0.1836 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3265 1.6701 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4236 1.1990 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 2.3705 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6080 2.8234 -0.9797 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 15 1 0 0 0 0
2 20 1 0 0 0 0
3 17 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
5-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-6,13-diol
4.2 InChl
InChI=1S/C16H14O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h4-6,17-18H,2-3,7H2,1H3
4.3 InChlKey
GNUBOQVVIAMPSG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CCC3=C4C2=C1COC4=CC(=C3)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
