3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
0.5101 -2.9974 0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 1.0056 -0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 1.2761 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0496 3.0152 -1.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -5.0533 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7830 -1.0384 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9428 -1.9121 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -1.3862 -0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 -1.6110 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 1.1204 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 -0.6772 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 -0.8532 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 3.5390 0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8010 0.3475 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 0.5210 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -0.0742 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 2.5638 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 -1.5062 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 4.8389 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -3.2269 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1177 0.6495 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 3.8540 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 -3.8460 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 4.5907 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8550 -1.6353 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4045 1.2862 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1080 -1.1418 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6216 -0.3395 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 -1.3090 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8865 -2.2171 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 -0.7516 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 -1.4072 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 0.1019 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2719 3.0682 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0109 -0.8667 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1651 0.6312 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 -2.5115 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 -0.9476 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 5.3653 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 5.5105 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 -3.9064 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4768 1.4289 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3530 -0.0563 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 4.3211 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 4.5324 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 2.9394 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 4.1071 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 5.5463 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 3.9776 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5395 -2.2158 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1990 2.0232 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 1.7966 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 0.5304 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7879 1.9659 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 2.0171 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6870 -0.5464 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5167 0.7310 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 -0.5696 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -1.8711 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9809 -1.8513 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 -0.3316 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 15 1 0 0 0 0
3 55 1 0 0 0 0
4 17 2 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 20 2 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 25 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 26 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 29 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
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-6-[(2R)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-pentylchromen-2-one
4.2 InChl
InChI=1S/C24H32O5/c1-6-8-9-10-16-13-18(25)29-24-17(12-11-14(3)4)22(27)20(23(28)19(16)24)21(26)15(5)7-2/h11,13,15,27-28H,6-10,12H2,1-5H3/t15-/m1/s1
4.3 InChlKey
BZYSFJMTCUKKOB-OAHLLOKOSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)[C@H](C)CC)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
