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
-2.9989 -3.8039 -1.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2818 1.9972 -1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 1.5888 -1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6844 2.9156 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4382 1.1425 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -2.3881 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2985 -0.9980 -0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4465 -2.9154 0.2527 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0684 -3.4234 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 0.0567 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -0.4214 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -3.4735 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -3.9569 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 0.5565 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 0.3298 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 0.5172 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 -0.6453 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 1.5166 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 0.8572 -0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9554 1.4774 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 -0.1177 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7322 1.9772 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 0.6335 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 1.4741 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 1.7708 -2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 3.3328 2.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 -2.2669 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 -1.2000 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 -2.0950 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1621 -3.4976 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8249 -4.4174 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -3.1737 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -4.3826 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 -2.7333 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 -4.8833 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 -3.5677 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 -4.2115 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3522 0.1628 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8356 0.4726 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 0.1348 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.2065 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 1.7866 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -0.2961 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 -4.1475 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6901 0.8865 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 1.9662 -3.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 1.7204 -3.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 0.4001 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 2.3749 -3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4155 0.8185 -3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6424 2.3358 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 3.8251 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 2.5063 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6271 4.0802 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 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 13 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 2 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 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
4-[(1R,2S,3S)-1-(3,4-dimethoxyphenyl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C21H28O5/c1-13(12-22)14(2)21(15-6-8-17(23)19(10-15)25-4)16-7-9-18(24-3)20(11-16)26-5/h6-11,13-14,21-23H,12H2,1-5H3/t13-,14-,21-/m1/s1
4.3 InChlKey
PURUHRMXNLKKNY-ZMOMAAQPSA-N
4.4 Canonical SMILES
C[C@H](CO)[C@@H](C)[C@H](C1=CC(=C(C=C1)O)OC)C2=CC(=C(C=C2)OC)OC
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
