3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.4433 1.4264 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 -0.0621 1.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 -1.3184 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2017 -2.6674 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -0.2751 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 0.0382 -0.4976 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6274 -0.8539 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 -1.7673 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2061 0.6973 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 0.1414 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 1.4143 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8337 -0.0212 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 -2.2531 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5505 0.4795 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 2.5473 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 1.0948 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 2.3809 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 0.8871 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 -1.5393 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 -0.3492 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 -0.0575 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 -1.2255 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 -1.6933 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 -1.9704 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -2.4002 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 0.6436 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9068 1.7283 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 0.8632 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -3.3032 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 -1.6815 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7989 -2.1890 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 1.2748 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0029 -0.4711 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 0.4957 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 3.5386 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 3.2618 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7650 1.7480 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 -0.5123 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(3-hydroxypentan-3-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
4.2 InChl
InChI=1S/C16H18O4/c1-3-16(18,4-2)13-9-11-12(19-13)7-5-10-6-8-14(17)20-15(10)11/h5-8,13,18H,3-4,9H2,1-2H3
4.3 InChlKey
ULUHQSIYSZSCGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(CC)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)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
