3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.7784 -0.3062 -0.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8451 -0.6079 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -2.8912 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 4.1447 0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4550 -1.6938 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5996 -2.5869 -0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9402 -1.9784 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 -1.5602 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 -0.3526 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4061 -1.8024 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 -3.2572 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 -1.0912 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 0.8526 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 -1.7744 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 0.6889 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 -1.3956 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4081 2.1448 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 -0.8779 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 1.7781 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -1.2706 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 3.2467 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 3.0638 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 0.1356 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3404 -0.1097 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5571 0.5087 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4347 1.8022 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6677 2.3534 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0501 2.8366 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 -3.3599 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -1.7903 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 -3.0334 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -0.9598 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4179 -1.7648 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 -2.7445 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0234 -2.5307 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 -3.9847 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 -3.8024 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0566 -1.2702 -1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 -0.0274 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 -2.1457 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3546 2.3136 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1938 1.6284 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2404 -1.6914 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 -2.0768 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 4.2475 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -0.1445 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 0.2283 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6833 1.1264 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 0.6067 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3053 -0.5003 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8589 -0.1931 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9050 4.9540 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7658 2.8533 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4909 3.0749 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 1.5616 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 3.7579 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2572 2.5547 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 3.0808 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 22 1 0 0 0 0
4 52 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
4.2 InChl
InChI=1S/C24H30O4/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21-22(28-24)19-12-11-18(25)14-20(19)27-23(21)26/h8,10-12,14,17,25H,6-7,9,13H2,1-5H3/b16-10+/t17-,24-/m1/s1
4.3 InChlKey
OLRXRLGFFNYRIM-AIVCJUMWSA-N
4.4 Canonical SMILES
C[C@@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CCC=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
