3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-2.7306 -2.4544 -1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 -1.7954 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3914 0.7913 1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -2.6772 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0032 -2.3819 0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 2.2063 0.4503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3432 2.8771 -0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0567 2.1262 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 2.0788 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 2.9198 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 4.3204 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 1.0798 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 0.8877 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -0.2217 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 1.4158 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2526 -0.3616 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 1.0361 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9190 -1.1871 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 0.4503 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9666 -1.4625 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 -0.8510 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 -0.0649 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 -1.3142 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 -2.7142 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 -2.5579 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3566 -2.1455 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 1.1873 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 2.9343 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 1.9069 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 3.1036 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 1.7595 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 2.7398 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 3.8930 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 3.0768 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 2.3183 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 4.3603 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 4.7804 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 4.9443 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -0.4225 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4238 2.4315 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2211 -0.4797 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6867 2.0051 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9393 0.1249 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 1.7307 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 -2.5870 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -3.7692 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4492 -2.1296 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 -2.5779 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7596 -3.2651 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9884 -3.1221 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 -1.9065 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9672 -1.8257 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4214 -1.4506 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7659 -3.1014 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 20 1 0 0 0 0
4 45 1 0 0 0 0
5 23 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 10 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
19 21 2 0 0 0 0
20 23 2 0 0 0 0
22 23 1 0 0 0 0
22 43 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
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
4.2 InChl
InChI=1S/C21H28O5/c1-13(8-15-6-7-19(24-3)17(22)10-15)14(2)9-16-11-18(23)21(26-5)20(12-16)25-4/h6-7,10-14,22-23H,8-9H2,1-5H3/t13-,14+/m1/s1
4.3 InChlKey
AYPLZNRYBLNHNZ-KGLIPLIRSA-N
4.4 Canonical SMILES
CC(CC1=CC(=C(C=C1)OC)O)C(C)CC2=CC(=C(C(=C2)OC)OC)O
4.5 lsomeric SMILES
C[C@H](CC1=CC(=C(C=C1)OC)O)[C@@H](C)CC2=CC(=C(C(=C2)OC)OC)O
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
