3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
3.5978 1.3621 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 2.0678 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 2.3858 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7114 -1.3502 1.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7024 -1.1719 -0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -0.8801 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -2.2474 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3343 0.2285 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 -2.1843 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.2846 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3403 -1.1437 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 -0.4027 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 0.9766 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 1.8239 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -0.9801 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 -0.1668 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 1.2048 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 -0.7000 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 0.1387 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 3.2971 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0638 -0.2849 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 1.6057 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 -2.1809 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 -0.6079 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1231 -1.0746 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 -2.7841 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -2.8095 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0892 -3.1757 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8650 -1.9253 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 0.6999 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0923 0.9313 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4237 -1.1565 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 -1.4318 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 -2.0553 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3571 3.6074 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 3.8279 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 3.6128 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 -1.1384 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 0.4975 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 -2.5309 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 -2.4521 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 -2.7553 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 -1.4056 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 0.2797 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6422 -1.6398 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 45 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoic acid
4.2 InChl
InChI=1S/C20H20O5/c1-10-12(7-8-17(21)22)20(23)25-18-11(2)19-15(9-14(10)18)13-5-3-4-6-16(13)24-19/h9H,3-8H2,1-2H3,(H,21,22)
4.3 InChlKey
LTNQBFQMHGWUED-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C4=C(O3)CCCC4)C)CCC(=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
