3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
1.2762 0.4619 0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 1.4890 -0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5229 -0.1856 -3.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 -2.3784 1.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 -0.5622 -0.8038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5663 -0.7357 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9744 1.5875 -0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8175 0.7269 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -0.6036 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9348 1.6901 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 -1.8531 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 1.7331 0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1071 2.8146 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 3.1966 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 -1.8614 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 -2.4186 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 3.5738 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 0.8594 -2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6919 1.4176 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -3.5637 2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 4.8110 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 0.9367 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1112 0.6754 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 0.6533 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.7599 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 -1.7747 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 -2.8665 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3496 -3.2886 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2834 -3.7748 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9211 -1.4125 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -0.9579 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 -0.5964 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1170 0.2585 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 2.5924 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 -2.2302 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 1.0606 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1042 3.0792 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6254 3.8660 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 3.3573 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7961 0.8050 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 1.8132 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 1.6364 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -3.2852 3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 -3.8779 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -4.4279 1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 5.6785 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 5.0184 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 4.7057 2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 -0.0740 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 1.3683 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9886 0.9107 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 -0.4145 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 1.2027 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8328 0.9517 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 -0.8232 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 -0.9751 0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5135 -1.5891 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 -2.6518 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 -4.3061 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3832 -3.2812 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -3.4347 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 -4.7865 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 -3.8227 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 18 1 0 0 0 0
3 49 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 11 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 18 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 2 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4'aR,6S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
4.2 InChl
InChI=1S/C25H34O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h7,9,11,13-14,21-22,24,26H,6,8,10,12,15H2,1-5H3/b17-9+/t21-,22-,24-,25+/m1/s1
4.3 InChlKey
PRJFAAVCONGPLR-YAMNEPGGSA-N
4.4 Canonical SMILES
CC1=C[C@]2(C=C([C@H]3CC(=O)C(=C[C@H]3O2)C)CO)O[C@@H](C1)/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
