3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 1 0 0 0 0 0999 V2000
-0.2423 0.5878 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3077 2.0993 0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0819 -3.2881 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 1.0224 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -0.4430 -0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7744 -1.7912 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 -0.9866 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 0.3143 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 -2.1316 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5124 -0.0508 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9977 -1.2209 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 -0.1132 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 1.4246 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 1.1616 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 0.1787 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0578 0.0804 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2713 0.0738 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 0.5395 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 0.4414 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 1.4307 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 0.6710 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8247 -0.4958 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -2.5761 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 -1.7844 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4019 -2.2266 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5740 2.4376 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 0.0802 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -0.0826 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0340 -0.6875 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 0.7169 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 0.5428 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3726 2.0475 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 1.0663 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
4 21 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S)-7-(4-hydroxyphenyl)-6,7-dihydrofuro[3,2-g]chromen-5-one
4.2 InChl
InChI=1S/C17H12O4/c18-12-3-1-10(2-4-12)16-8-14(19)13-7-11-5-6-20-15(11)9-17(13)21-16/h1-7,9,16,18H,8H2/t16-/m0/s1
4.3 InChlKey
ZPDVPPPMIRNLSA-INIZCTEOSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=C3C=COC3=C2)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
C1[C@H](OC2=C(C1=O)C=C3C=COC3=C2)C4=CC=C(C=C4)O
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
