3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
3.4738 2.1628 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 -2.7296 1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 2.5635 0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 0.6408 -1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -0.1333 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 -0.8229 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 1.0604 0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2957 -1.0426 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 -0.4055 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0256 -0.6036 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 -1.8598 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -2.0885 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7689 1.4758 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 0.3983 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9462 0.8207 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -2.4971 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 -1.1846 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 0.2403 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 1.8949 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.7622 -1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 1.3582 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 1.5141 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 -0.8704 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 0.1864 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 0.8410 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.4107 -1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 -2.1835 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4692 0.6517 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8483 1.8005 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1921 0.8505 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -3.3108 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 -1.9676 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 2.5757 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 2.5268 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3875 -1.2231 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 2.8597 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9513 0.8244 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -2.3564 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6505 3.3404 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0757 0.1276 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3356 1.1080 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 2.0436 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 36 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 26 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol
4.2 InChl
InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2
4.3 InChlKey
LHJCLTLPXXKFTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)CC(CO)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 厚朴 |
Officinal Magnolia Equivalent plant: Magnolia bilo |
Magnolia officinalis |
7. 相关靶点
8. 相关疾病
