3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.5966 -0.0461 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4850 -1.5483 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 2.8332 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -1.3658 -0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5734 -1.7447 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -1.7672 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -1.4111 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -0.5460 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9046 0.2275 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1638 -0.6063 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 -2.2577 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 -0.6483 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -0.1833 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 1.3678 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 -1.4950 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 0.2203 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 -2.2998 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 0.9491 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 1.7262 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6678 1.5748 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 2.1353 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 3.4955 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 1.3900 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 -2.0674 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1702 -2.7210 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2053 -1.0067 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -2.6564 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4056 -1.8214 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 0.0652 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3233 -2.8906 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -0.7790 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 1.9699 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 -0.3196 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 0.3928 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -2.9640 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5813 1.2207 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 2.1648 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7023 -2.1876 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 3.2497 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 4.1253 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 3.4146 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 4.0033 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 1.5172 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6193 1.7966 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0271 0.3130 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 17 2 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C20H22O3/c1-13(2)3-4-15-11-16(6-9-18(15)22)19-10-7-14-5-8-17(21)12-20(14)23-19/h3,5-6,8-9,11-12,19,21-22H,4,7,10H2,1-2H3
4.3 InChlKey
HORNIGLAKNPZGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2CCC3=C(O2)C=C(C=C3)O)O)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
