3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-4.6732 -1.6593 -1.7492 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 0.9987 -1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 -1.3420 1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 1.6698 -0.4337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0852 0.9472 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0577 -0.4955 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 1.7011 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 3.1065 -0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 0.4374 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 0.4775 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4267 1.1443 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 -1.2019 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2794 -0.2013 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 -0.1268 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4633 -1.2755 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5136 -0.7646 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3802 -0.8016 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 -0.6128 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7139 -2.0011 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2277 0.9465 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.4792 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -1.0503 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.5746 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 2.2014 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 3.1158 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 3.6859 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 3.6277 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5220 1.1805 2.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 -1.6913 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 -0.2252 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 -0.0994 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 0.0476 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.0045 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 -1.3729 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6012 -2.4792 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9569 -2.7819 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5565 -1.3052 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 -1.2117 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 2 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-7-bromo-2-methyl-2-(4-methylpent-3-enyl)chromen-6-ol
4.2 InChl
InChI=1S/C16H19BrO2/c1-11(2)5-4-7-16(3)8-6-12-9-14(18)13(17)10-15(12)19-16/h5-6,8-10,18H,4,7H2,1-3H3/t16-/m1/s1
4.3 InChlKey
HZFHHZZVJKBRQC-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(=CCC[C@@]1(C=CC2=CC(=C(C=C2O1)Br)O)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
