3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.5319 2.1767 -1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 3.8503 1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 0.5662 -1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 0.2344 2.8294 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6181 -2.7200 -1.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 2.8050 -0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1670 3.2897 0.8842 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7647 1.8263 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 2.1452 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 4.0045 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 1.2809 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1074 1.3398 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 1.3381 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 0.3388 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 0.3627 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 -0.4716 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0637 -0.3127 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 -0.9816 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 -1.9042 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 -1.3859 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 -1.0688 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -1.6706 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5263 -2.7697 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -2.1412 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7918 -1.9830 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -1.9498 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 -2.0173 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 -1.1633 3.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -3.0190 1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 4.0625 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 2.2976 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5251 0.9497 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3936 1.5358 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 2.5732 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2098 4.7961 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 3.7514 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 4.4336 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 0.9237 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 2.1733 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 4.6484 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 0.8180 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 -2.5585 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3038 -1.3180 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 -1.5225 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8807 -0.9472 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 -2.3250 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -1.0015 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -2.2866 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 -3.4854 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4380 -3.3720 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 -2.8504 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4702 -1.2211 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -3.2992 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 -0.4396 2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 -1.7828 3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 -0.6028 3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -2.5342 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 -3.8886 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 -3.4213 2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 40 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 14 2 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 25 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,8-dihydroxy-2-methyl-3,4-dihydropyrano[2,3-b]chromen-5-one
4.2 InChl
InChI=1S/C24H30O5/c1-15(2)7-5-8-16(3)9-6-12-24(4)21(26)14-19-22(27)18-11-10-17(25)13-20(18)28-23(19)29-24/h7,9-11,13,21,25-26H,5-6,8,12,14H2,1-4H3/b16-9+/t21-,24-/m0/s1
4.3 InChlKey
MAQAELSWTKIQCC-CQXHURQLSA-N
4.4 Canonical SMILES
CC(=CCC/C(=C/CC[C@]1([C@H](CC2=C(O1)OC3=C(C2=O)C=CC(=C3)O)O)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
