3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
1.2593 0.0296 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9652 0.4243 -1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0007 3.6121 0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3269 2.4467 0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 -2.1628 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 1.0337 0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0083 2.4346 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 0.8665 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 0.0804 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6125 0.1190 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 1.3044 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 2.5473 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2124 0.3789 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 0.5355 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 0.5560 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 -1.0462 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 1.0424 -1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 -0.1035 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 0.8875 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 0.0348 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 1.3207 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -2.3169 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9927 1.2101 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6072 -1.2238 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 -1.0319 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3797 0.1476 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 -2.9710 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -3.2751 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 -3.9299 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -2.9510 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 0.8570 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4562 3.1905 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 2.6532 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 0.3976 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 1.2878 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1623 -0.3613 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -0.1033 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 1.0237 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 -2.1197 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -3.0505 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3909 1.3595 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5365 2.1629 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8324 1.0080 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 -1.1163 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -1.5349 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8714 -2.0362 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4570 0.1610 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5578 -3.2353 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 3.1788 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 -1.9623 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -4.1593 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 -4.8686 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -3.2704 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 -2.5123 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0894 -2.2359 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 -3.8700 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 12 2 0 0 0 0
4 21 1 0 0 0 0
4 49 1 0 0 0 0
5 25 1 0 0 0 0
5 50 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H26O5/c1-14(2)5-7-17-18(26)12-19(27)23-20(28)13-22(29-24(17)23)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8-12,22,26-27H,7,13H2,1-4H3/t22-/m0/s1
4.3 InChlKey
QEHKYCUZABAYBC-QFIPXVFZSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC4=C(C=C3)OC(C=C4)(C)C)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OC(C=C4)(C)C)C
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
