3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 0 0 0 0 0 0999 V2000
0.1133 1.2792 -2.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2003 3.4589 1.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.6395 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 -0.8027 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 1.4523 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 -3.1062 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 -2.3306 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 -1.6216 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 2.9375 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 -2.2807 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 2.0345 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5249 2.3768 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 1.5735 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 -2.4417 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 -3.0786 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8263 1.5734 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 2.6709 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 1.3444 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 1.0549 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7754 2.1523 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 -3.1959 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 0.7909 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0025 -2.4684 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5614 -4.0127 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 1.1500 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2933 0.6243 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 -0.8026 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -1.2746 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -4.0324 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 -3.4297 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1892 -1.6384 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8450 3.9241 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2600 3.1651 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 -1.3541 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 -1.9580 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 1.8814 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 2.3840 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 1.7784 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 0.6447 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1827 -3.4925 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -2.0405 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 -1.9088 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -3.6313 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 0.4247 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5311 2.3831 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 1.4431 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 0.7001 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 -0.2117 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -1.6863 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -2.0009 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0482 -3.1680 2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 -4.7879 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 -3.3742 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -4.5082 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 0.6978 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 3.4534 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 55 1 0 0 0 0
2 17 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 11 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 21 2 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
4.2 InChl
InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
4.3 InChlKey
PZHNKNRPGLTZPO-VZRGJMDUSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC(=C(C(=C1)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
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 |
| 卷柏 |
aal-grass of Tamariskoid spikemoss |
Herba Selaginellae |
| 满山红 |
Dahurian Rhododendron Leaf |
Folium Rhododendri Daurici |
7. 相关靶点
8. 相关疾病
