3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-0.4775 1.6428 0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0035 0.3100 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8736 -0.7004 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4725 0.1794 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 -1.5850 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -0.9896 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -0.7581 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 1.2338 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -2.5274 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -1.1090 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 -1.7004 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 1.1142 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6058 -1.5440 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 -2.1307 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 0.1776 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 2.4989 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4962 -2.5851 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 -0.0572 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 1.8095 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 3.2062 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2994 3.5144 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 0.2285 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 -3.2252 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -2.0145 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -1.7611 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9886 1.9221 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4777 -0.5567 2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 -1.8641 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -2.2544 2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 -1.8017 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -2.6448 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 -2.8975 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5113 1.1844 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 0.0627 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2748 -0.0673 -3.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 3.1516 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 2.4627 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 3.0890 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 -3.3193 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1991 -0.1504 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5000 1.1124 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 1.6601 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 4.0139 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 4.5510 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 2.7473 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 22 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 17 2 0 0 0 0
9 23 1 0 0 0 0
10 18 2 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2,6-dimethylphenyl)-prop-2-enoxymethyl]-1,3-dimethylbenzene
4.2 InChl
InChI=1S/C20H24O/c1-6-13-21-20(18-14(2)9-7-10-15(18)3)19-16(4)11-8-12-17(19)5/h6-12,20H,1,13H2,2-5H3
4.3 InChlKey
FJVBXIYBEIVFDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCC=C
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
7. 相关靶点
8. 相关疾病
