3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
0.7610 -0.3820 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 -0.9651 -1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 -0.9008 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 -0.2333 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 0.9862 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 -0.7691 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 -1.2187 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -1.3394 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 0.4384 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8074 -1.9939 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 1.1069 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 2.1524 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 0.0045 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 -2.3973 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 3.0715 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 2.4397 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 -1.1996 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0047 -2.2866 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 0.3717 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 1.2142 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 0.7709 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 -2.1346 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 -2.9487 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9527 -1.7487 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 2.0532 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2030 0.1114 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 -3.3323 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 -2.4304 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3686 -2.3527 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 3.4927 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6511 3.9059 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 2.5155 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 3.3080 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 1.8084 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 6 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-prop-1-en-2-ylphenyl) 2-methylpropanoate
4.2 InChl
InChI=1S/C14H18O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-8,10H,1H2,2-5H3
4.3 InChlKey
BSAPRZRKFYAPEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(=C)C)OC(=O)C(C)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
