3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-2.1797 3.2253 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 4.9695 1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0039 -2.4544 -2.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 -4.8869 2.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 2.0504 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 0.6804 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 -1.9428 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -3.0639 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3071 2.8203 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8395 -0.5770 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -0.0656 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 -3.1650 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 2.6652 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 3.3885 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3688 3.6960 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 0.1882 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 -0.0644 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 1.9786 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9575 4.2614 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1988 1.4659 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 1.2133 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 4.4165 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -0.9219 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 0.1198 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5242 -3.9882 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1671 -2.4336 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -1.6107 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 -0.5690 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -4.0822 1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -2.5275 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 -1.4341 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 -3.3520 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5131 1.9111 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 2.6536 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 0.0685 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6381 0.8094 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 -2.1483 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2200 -1.9740 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 -2.9084 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9486 -4.0219 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0684 1.9890 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 3.8239 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -0.2008 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 -0.6429 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1357 2.0570 -2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4638 1.5936 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 5.0946 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -1.0556 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 0.7931 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 -4.5569 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0114 -1.7962 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1394 -0.4312 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7578 -1.9706 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1053 -1.9676 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 -3.4184 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 5.5211 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1104 -2.4555 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 -4.8304 3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 56 1 0 0 0 0
3 27 1 0 0 0 0
3 57 1 0 0 0 0
4 29 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 12 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 23 2 0 0 0 0
11 24 1 0 0 0 0
12 25 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 19 2 0 0 0 0
15 22 2 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 32 2 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(3-hydroxyphenyl)ethyl]-2-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenol
4.2 InChl
InChI=1S/C28H26O4/c29-24-5-1-3-21(17-24)8-7-20-11-14-26(15-12-20)32-28-19-23(13-16-27(28)31)10-9-22-4-2-6-25(30)18-22/h1-6,11-19,29-31H,7-10H2
4.3 InChlKey
OCZHVLYTYFWOAX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC4=CC(=CC=C4)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 |
| 地梭罗 |
- |
Marchantia polymorpha |
| 宁扁萼苔烯 |
- |
Radula perrottetii |
7. 相关靶点
8. 相关疾病
