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
-0.7160 -0.8499 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 -0.0238 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 -1.6613 1.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 -2.8674 -0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 1.7864 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4488 4.0152 -0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6505 -0.2119 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9396 -1.3667 0.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4870 -1.0780 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 -0.5511 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.1052 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 -0.5466 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -1.5248 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0520 0.7687 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -1.2594 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 1.0966 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 0.0794 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5910 -2.5247 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 2.4975 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 -3.4636 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 3.4489 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 3.1313 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 -2.2646 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0808 -1.9456 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 -0.2274 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 -0.6024 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -1.5085 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 0.2017 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1179 1.8935 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 1.0133 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 1.4711 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -0.8563 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 -2.1322 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 0.3119 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 -2.7265 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 2.7560 0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 -4.5414 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 4.4945 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1
4.3 InChlKey
FOINLJRVEBYARJ-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O
4.5 lsomeric SMILES
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)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
