3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-1.4587 -0.3642 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -2.4555 0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1181 0.9620 -0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 0.2602 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2188 -0.3439 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 1.4122 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2946 0.6724 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -0.8644 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6991 0.0666 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 1.0421 2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7756 1.0761 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4600 -1.2724 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8346 -0.5720 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -1.2546 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 -0.6738 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 0.7059 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 -1.5038 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 1.2557 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6954 -0.9541 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8743 0.4256 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2293 2.3799 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 0.6970 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -0.8139 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2164 -1.1482 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 2.2522 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 1.7995 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0389 1.1116 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3195 1.4926 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 -1.6525 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 -1.3106 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7075 -0.7455 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9510 -0.3804 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 0.2573 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 0.7072 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8724 1.9176 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8227 1.8830 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5759 1.5189 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7557 0.5905 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 0.4797 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 -2.3163 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 1.3874 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 -2.5813 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8473 2.3341 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 -1.6054 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6759 2.8922 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9405 2.7273 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2864 2.6329 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 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
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
4.3 InChlKey
YBGZDTIWKVFICR-JLHYYAGUSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC
4.5 lsomeric SMILES
CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC
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
