3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.0127 1.4899 -1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 -1.4380 1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 2.8039 0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 1.6054 2.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -2.7529 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5779 -0.2315 0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0949 -0.3006 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 0.9683 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 -0.2007 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 0.0796 -1.4708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8186 0.4344 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1895 -0.0144 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 -0.4566 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 1.0300 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4282 0.5219 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 0.5603 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -0.1609 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 1.8309 -0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9602 -0.7217 -2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -0.6329 -2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 -1.7486 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 0.3220 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -2.0032 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0651 -0.9733 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 4.0382 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 -4.0496 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 0.5189 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4222 -1.2473 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2038 0.9032 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 1.9122 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 -0.3769 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 1.0154 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4669 -0.1730 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 -1.0312 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4844 0.7441 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 2.1846 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 -1.2046 -2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -1.0505 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -2.1871 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 1.1176 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -2.9809 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7022 -1.1863 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8216 4.7606 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4057 3.9242 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 4.4227 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -4.7242 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -4.0576 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -4.4345 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-7-[(1R,3R)-3,7-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-3-hydroxy-3-methyl-2,4-dihydronaphthalen-1-one
4.2 InChl
InChI=1S/C21H22O5/c1-21(23)10-13-8-7-12(9-15(13)16(22)11-21)19-18-14(20(25-3)26-19)5-4-6-17(18)24-2/h4-9,19-20,23H,10-11H2,1-3H3/t19-,20-,21-/m1/s1
4.3 InChlKey
XDJZKGNJUWDOAH-NJDAHSKKSA-N
4.4 Canonical SMILES
C[C@]1(CC2=C(C=C(C=C2)[C@@H]3C4=C(C=CC=C4OC)[C@@H](O3)OC)C(=O)C1)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
