3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 0 0 0 0 0 0999 V2000
-6.0355 -1.5853 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 2.4666 -1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 2.0267 0.7297 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 0.0954 2.5531 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6414 -3.1154 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1213 1.2148 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6532 -1.6443 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8459 0.4388 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8538 -0.9352 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4446 -0.9794 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 1.1038 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 0.3949 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -3.4800 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 -3.9136 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3747 1.8576 -1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1892 2.2892 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 1.0965 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 1.8195 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 0.6246 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 2.7228 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 1.1779 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8702 -0.2374 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0675 1.9537 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5396 -1.3142 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2080 0.0420 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5466 -2.1118 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2151 -0.7554 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 0.5798 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8843 -1.8324 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6543 -3.4994 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9730 0.5476 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 -1.5320 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 2.1751 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 -2.9386 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 -4.5525 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -3.2400 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 -3.6922 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6170 -3.6854 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1571 -4.9901 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3514 1.1014 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 2.3384 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 2.6205 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1713 2.7744 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0323 1.8436 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4338 3.0699 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 1.5866 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2835 2.4280 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 1.4491 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -0.0021 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 0.9862 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 3.1185 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1341 3.5726 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 -2.3971 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 1.5795 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5009 -1.5406 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4782 0.8794 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 -2.9499 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2568 -0.5377 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6685 -2.4532 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 53 1 0 0 0 0
2 23 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
3 54 1 0 0 0 0
4 28 3 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 28 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide
4.2 InChl
InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+
4.3 InChlKey
JANPYFTYAGTSIN-FYJGNVAPSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)C=C(C#N)C(=O)NCCCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\C#N)/C(=O)NCCCC2=CC=CC=C2
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
