3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
1.0866 0.8012 0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 0.3423 2.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9240 3.5392 0.9979 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 0.6571 -0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8397 0.5290 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 -0.2784 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 0.8309 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4013 0.4857 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3435 0.6844 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 -1.7657 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4222 0.9575 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 0.6866 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 1.0486 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 0.1038 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 -1.3070 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2778 0.4570 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 -1.7476 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4635 0.4022 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8746 -2.1889 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 0.8433 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 2.4242 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -3.0701 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 0.7335 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4322 -3.5113 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 1.1747 -2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6312 -3.9519 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 1.1197 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 1.6807 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 1.2277 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 -0.4747 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7296 -0.0186 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 -0.0948 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 1.8490 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8188 0.1510 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 1.1718 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 -0.5360 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4801 1.3717 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4795 -0.3308 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -2.0873 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -2.0228 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 -2.3460 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3406 0.2614 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3398 1.9772 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4155 0.8409 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 -1.0730 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4601 0.1041 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 -1.8605 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 0.8919 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 -3.4133 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5979 0.6910 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -4.1979 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 1.4757 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -4.9814 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6435 1.3779 -2.0543 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 21 3 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 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 10 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
19 24 2 0 0 0 0
19 47 1 0 0 0 0
20 25 2 0 0 0 0
20 48 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
4.2 InChl
InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
4.3 InChlKey
FMJSMJQBSVNSBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
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
