3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 0 0 0 0 0 0999 V2000
-1.1056 -2.3047 1.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4377 2.3641 2.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 0.6721 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 3.2458 2.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 -4.5415 0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 0.0327 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 -0.8655 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 1.5066 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4978 -1.0350 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 4.7227 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 3.7607 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 1.3096 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 0.4267 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 -0.1904 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 2.8482 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 -2.0358 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7009 0.2842 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4613 3.9287 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 5.6291 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -0.4446 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 -2.0699 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6924 0.1153 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -3.2331 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 -3.4303 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 0.0159 -1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7638 -1.9229 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 -2.2791 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 -1.8933 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 0.8674 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2873 -2.3117 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 -1.9259 -2.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9211 0.4769 -2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5108 -2.1350 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 1.3856 -3.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 -0.9735 -3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 5.3599 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 4.3354 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 3.1299 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 0.3837 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 -1.2225 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6874 1.3526 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 3.1760 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 4.5957 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 3.4283 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 5.0437 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 6.3294 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9991 6.2162 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8859 1.1665 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -0.4032 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4380 -4.1362 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 0.3846 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 -1.0323 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5060 -2.1068 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 -2.3956 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0932 -2.4487 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 3.1804 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 1.4845 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8301 -2.4170 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -1.7275 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 1.9308 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -2.4739 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6078 -1.7878 -3.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5232 -2.1600 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8919 1.1139 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5037 1.3160 -4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0079 2.4314 -2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -1.6672 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -1.2211 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 -1.1735 -4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 56 1 0 0 0 0
3 13 1 0 0 0 0
3 57 1 0 0 0 0
4 15 2 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 21 1 0 0 0 0
16 23 2 0 0 0 0
17 20 2 3 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
25 29 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
28 31 2 0 0 0 0
28 59 1 0 0 0 0
29 32 2 0 0 0 0
29 60 1 0 0 0 0
30 33 2 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-6-(3-methylbutanoyl)-4-phenylchromen-2-one
4.2 InChl
InChI=1S/C30H34O5/c1-18(2)10-9-11-20(5)14-15-22-28(33)27(24(31)16-19(3)4)29(34)26-23(17-25(32)35-30(22)26)21-12-7-6-8-13-21/h6-8,10,12-14,17,19,33-34H,9,11,15-16H2,1-5H3
4.3 InChlKey
VRRSSMIKCUVMEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)CCC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)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
