3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 0 0 0 0 0 0999 V2000
0.1562 1.3407 -1.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 3.2517 2.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 0.3340 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -1.0791 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9499 1.2402 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 -2.4679 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9045 -3.2129 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 -1.8516 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 2.8089 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 1.8243 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 2.3025 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -2.3221 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 1.4457 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 -2.5007 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7816 1.5912 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 2.5540 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -3.0865 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 1.3704 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 1.1230 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 2.0858 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4099 -3.2564 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4468 0.8687 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 -2.6345 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 -4.0354 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 2.3059 -3.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 0.2597 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 0.8045 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 -1.6237 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 -1.0277 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -4.0950 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -3.6079 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -1.9183 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9394 3.7532 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 3.1101 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 1.6042 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 -1.9277 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 -1.4389 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 2.3184 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 1.6001 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 0.5709 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0820 -3.5375 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 -2.0252 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -1.9920 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -3.5637 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 0.5650 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 2.2829 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 1.5921 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 0.7025 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -0.0898 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8269 -1.8450 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -2.2007 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 -3.3926 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 -4.8665 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 -3.3889 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8810 -4.4534 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 3.1946 2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 2.1591 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 2.1510 -3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 3.3310 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 16 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 26 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenol
4.2 InChl
InChI=1S/C23H34O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-22(24)15-20(5)16-23(21)25-6/h9,11,13,15-16,24H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+
4.3 InChlKey
OJJOUHFECGXRFJ-NWLVNBMCSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)OC)CC=C(C)CCC=C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC(=C(C(=C1)OC)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
7. 相关靶点
8. 相关疾病
