3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
0.2722 0.2716 -2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3009 -1.8166 -0.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 1.2574 0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6742 1.0037 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -2.4121 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 0.1136 1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8130 1.3548 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 0.3295 -2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 -0.4208 -0.8422 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8335 0.0782 0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6181 0.3387 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 0.4190 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 1.8061 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -0.3432 -3.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 0.4950 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 0.6331 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 0.7196 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 0.7836 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6533 -2.6158 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7918 1.1321 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 0.8840 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -3.7879 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1533 1.0925 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4848 2.4371 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6296 1.1641 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 -3.9153 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -4.6598 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7078 3.7019 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 2.3604 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -5.9011 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 3.4968 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 -0.3281 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 -0.6496 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 2.2812 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6621 1.9089 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 2.3900 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 0.1896 -4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 -1.3674 -3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -0.3690 -3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1834 0.4363 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 0.6857 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 0.8345 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8899 1.2160 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 -4.8475 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 -3.8874 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0580 -3.0922 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7840 -4.4809 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 3.6033 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0923 3.9282 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 4.5626 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2443 1.3811 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 -5.8839 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 -6.0235 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 -6.7801 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4943 3.5450 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1788 3.3337 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2053 4.4666 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R)-2,2-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-16-11-15-9-10-19(25)28-17(15)12-18(16)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+/t20-,21+/m1/s1
4.3 InChlKey
LBKPHBYDOWPFMZ-ODRFPHDWSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)/C(=C/C)/C
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
