3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
2.8187 -2.8022 1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 -0.6104 -0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4146 -1.4551 -0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3514 -1.4046 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 -1.8163 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 -1.0751 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 0.8601 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -0.0757 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5605 -2.4655 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -2.8671 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 -0.7908 -2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6382 -1.7896 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 -3.1966 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 1.1870 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 1.7908 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 0.1711 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 0.9678 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 2.5248 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9360 3.1285 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 1.4612 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1189 2.2579 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 3.4954 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 2.5045 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -0.9984 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 -2.1325 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 -0.2607 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -3.4425 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -0.2001 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -0.5187 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 -1.8433 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 -1.2574 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6621 -1.5498 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 -2.8605 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 -4.0257 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 0.4369 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 1.5427 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 -0.6317 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 0.8199 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2287 2.8104 2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 3.8842 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 1.6535 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 3.0714 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7668 -3.5588 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 4.5368 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 3.5092 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 26 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-bis(1-phenylethyl)phenol
4.2 InChl
InChI=1S/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3
4.3 InChlKey
RCFAHSGZAAFQJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)C3=CC=CC=C3
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 |
| 含羞草 |
Sensitive Plant |
Mimosa pudica |
7. 相关靶点
8. 相关疾病
