3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-3.3760 -1.4716 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2533 0.8834 2.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 -2.5979 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 -2.7226 1.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 1.1414 1.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8876 0.3938 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6145 2.5348 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 0.4136 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -0.7706 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6918 -0.9729 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 1.2806 2.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3272 -0.8775 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 0.9603 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2660 -1.4048 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0422 0.3343 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 2.4178 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 -2.0529 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7439 -0.8080 -2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 -1.5803 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -0.8238 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 2.8547 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -1.7517 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 2.7073 -2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0901 3.5656 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 -0.9850 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 -0.7351 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6644 -0.5255 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6819 -0.0255 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8036 0.1839 -1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8124 0.4339 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 3.0505 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 3.1667 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 1.7717 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 0.2977 3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 1.8755 2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 1.8997 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0158 0.7754 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 1.9623 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7176 -1.7895 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4491 -3.0152 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 -2.2172 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7334 -0.4879 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 -0.0703 -3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 -1.7486 -3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -0.0935 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5596 -0.2672 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 -2.9412 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9306 -2.3384 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5710 -2.4901 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 2.1516 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 2.1639 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 3.6898 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 4.2066 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 4.2299 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 2.8414 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4518 -1.0864 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 -0.7120 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4672 0.1696 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9048 0.5423 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6992 0.9865 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 8 2 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 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 20 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 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 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-8-hydroxy-2,2,5-trimethyl-5-(3-methylbut-2-enyl)-7-(3-phenylpropanoyl)chromen-6-one
4.2 InChl
InChI=1S/C26H30O4/c1-17(2)13-16-26(5)19-14-15-25(3,4)30-23(19)22(28)21(24(26)29)20(27)12-11-18-9-7-6-8-10-18/h6-10,13-15,28H,11-12,16H2,1-5H3/t26-/m0/s1
4.3 InChlKey
QBHFIWNWSDONQN-SANMLTNESA-N
4.4 Canonical SMILES
CC(=CC[C@]1(C2=C(C(=C(C1=O)C(=O)CCC3=CC=CC=C3)O)OC(C=C2)(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
