3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-2.6111 2.0853 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9646 0.3910 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 1.1353 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 1.0280 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 1.3946 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4207 0.7960 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 -0.5485 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -0.3108 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 1.5233 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -0.5101 -2.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 1.8223 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7758 1.9332 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2979 1.8465 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 2.2007 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3178 2.4327 1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 -1.6001 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 -0.2469 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 -1.0100 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 -0.9645 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 -2.4379 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -1.0846 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 -2.3624 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 -2.3170 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 -2.1801 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8651 -3.0159 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7501 0.1633 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 1.1158 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 2.2039 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 2.1516 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2360 -0.9511 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 0.0745 -3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7974 -1.3431 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 1.7977 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 1.3481 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 2.8774 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 1.7523 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 3.0171 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6581 1.6296 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 2.6793 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 3.0717 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 -1.8081 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7065 0.5858 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 -0.5241 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 -0.4687 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 -3.2899 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1649 -0.8845 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -2.9071 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4567 -2.8267 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 2.6721 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 -2.8320 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -4.0691 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 49 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
5 6 2 0 0 0 0
5 14 1 0 0 0 0
6 26 1 0 0 0 0
7 16 2 0 0 0 0
7 17 1 0 0 0 0
8 18 2 0 0 0 0
8 19 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 39 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 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-bis(2-phenylpropan-2-yl)phenol
4.2 InChl
InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3
4.3 InChlKey
FMUYQRFTLHAARI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(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 |
| 梧桐花 |
Flos Firmianae plantanifoliae |
- |
7. 相关靶点
8. 相关疾病
