3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.6004 -1.2494 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3062 0.5564 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0097 1.3855 -0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 -0.7999 -0.4571 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7758 -0.2251 0.6288 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0671 -0.6210 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 -0.0163 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 1.2051 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -1.0499 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1899 1.3985 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3868 -0.8566 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 0.3676 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 0.2268 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 -0.2355 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 0.2894 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 0.6324 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4920 -1.0350 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9891 1.2998 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8269 -1.3580 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 0.9767 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0464 -0.5392 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7432 -0.3522 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 0.6824 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 0.1368 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 -1.5825 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 2.0153 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -2.0138 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 -1.7281 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6402 2.3543 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9356 -1.6999 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -1.0438 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -1.2754 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 1.6733 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 -1.8473 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 2.3396 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1549 -2.3920 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 1.7598 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7071 -0.7992 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0882 -0.2136 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0365 -1.4008 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7829 -0.6035 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
4.2 InChl
InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+/t17-/m0/s1
4.3 InChlKey
QRFDENJATPJOKG-CRVDFBCUSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)[C@H](CNC(=O)/C=C/C2=CC=CC=C2)O
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
