3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-4.2810 1.4540 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 0.1177 -1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2326 2.1207 -0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 -2.3717 -1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -0.5450 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 2.2767 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3412 0.3749 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 0.0165 -1.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5114 -0.7180 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 -0.9678 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 0.6737 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 0.1780 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7380 1.0396 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -1.4296 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 -1.7096 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 0.3323 -2.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 1.6419 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 -0.0008 0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 -0.1927 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 -0.0484 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2996 -0.0955 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 -1.1456 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8327 1.1911 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3945 -1.0034 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6180 -0.2735 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 1.3332 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3995 -2.4849 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9942 0.2359 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2725 -1.9283 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 -1.0176 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 0.2159 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0510 -2.7478 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0548 1.3486 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 0.2486 -3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 -0.3466 -3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 2.6925 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1268 -0.0456 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3148 -0.0464 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0067 -1.8558 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0882 -1.2018 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5230 -0.3168 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2814 0.5597 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6887 2.2958 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 -2.4673 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -2.7892 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 -3.2627 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 3.0433 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 -0.4826 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 19 2 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 28 1 0 0 0 0
7 48 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]-3,4-dihydroisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
4.2 InChl
InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-6,8-10,14,22-23H,7H2,1-3H3/b5-4+/t14?,21-/m0/s1
4.3 InChlKey
GQHZLNYGAZJLKZ-XXTDUPGISA-N
4.4 Canonical SMILES
C/C=C/C1CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)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
