3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
0.3337 2.7423 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -0.7263 -2.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 1.5951 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 -0.2917 2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8046 -2.3930 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 1.4867 -0.6865 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5355 1.2250 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 0.4548 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 0.0856 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1276 -0.6053 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 0.5606 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 -0.2898 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 -0.3937 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -1.5597 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 3.3168 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8560 -1.4538 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 -1.2744 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 0.3430 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 4.6392 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 -1.6261 1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -0.0087 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0074 -0.9933 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 -1.8411 -3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 0.4514 2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9675 -3.4438 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 1.5740 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1292 2.1477 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 1.0179 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 0.3529 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -0.8151 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 -2.3805 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 2.6609 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 3.4953 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 -1.7732 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 1.1130 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 5.3181 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 4.4934 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 5.1171 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 2.0422 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 -2.3923 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9270 0.4844 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9384 -1.2670 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -1.7763 -4.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 -1.7946 -3.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4739 -2.7926 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 0.4462 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2741 -0.0092 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3857 1.4888 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3081 -3.0647 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -4.0622 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 -4.0957 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 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 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 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
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R)-1-ethoxy-3-phenylpropyl]-3,5,6-trimethoxyphenol
4.2 InChl
InChI=1S/C20H26O5/c1-5-25-15(12-11-14-9-7-6-8-10-14)18-16(22-2)13-17(23-3)20(24-4)19(18)21/h6-10,13,15,21H,5,11-12H2,1-4H3/t15-/m1/s1
4.3 InChlKey
HUSKJGUGYVRMTB-OAHLLOKOSA-N
4.4 Canonical SMILES
CCO[C@H](CCC1=CC=CC=C1)C2=C(C(=C(C=C2OC)OC)OC)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
