3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.6138 0.9963 0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 -1.1358 -0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1327 1.5069 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7032 -1.3099 -0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3998 -0.2262 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6809 -0.7639 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 0.5579 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8587 -2.7094 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 0.0493 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -1.3470 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 1.3430 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0413 -0.5762 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 0.7608 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8738 -0.6772 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 1.0304 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 -0.4226 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3905 1.2851 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 0.5586 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -1.7760 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0038 2.8560 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 -1.2914 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4021 -0.5034 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 -2.7682 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 -3.0154 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -3.4416 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 -2.3737 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 2.3664 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -1.4431 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 1.6016 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0053 -0.9881 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5917 2.0469 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4646 0.7564 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9066 -2.1647 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2548 -1.0624 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 -2.6124 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3823 3.4470 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 2.9091 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0052 3.2986 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-5,6-dimethoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran
4.2 InChl
InChI=1S/C17H18O3/c1-11-13-9-15(18-2)16(19-3)10-14(13)20-17(11)12-7-5-4-6-8-12/h4-11,17H,1-3H3/t11-,17-/m0/s1
4.3 InChlKey
ZTTLMJPWCZHBBG-GTNSWQLSSA-N
4.4 Canonical SMILES
CC1C(OC2=CC(=C(C=C12)OC)OC)C3=CC=CC=C3
4.5 lsomeric SMILES
C[C@@H]1[C@H](OC2=CC(=C(C=C12)OC)OC)C3=CC=CC=C3
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
