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
-2.7710 -3.0802 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 -0.4316 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 -2.5435 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 0.7421 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9707 0.3584 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 -0.7774 0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 -0.8383 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8558 0.2432 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 0.6033 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 0.8550 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6830 -2.2177 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8169 0.0133 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 0.5140 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 1.6020 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 1.8538 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2240 2.2274 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -0.1159 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 0.5716 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3232 0.0648 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 0.0111 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9589 0.9110 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 0.4072 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 0.8572 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 -1.8309 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 -0.6774 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 -1.3409 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 0.1219 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 0.5705 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8111 1.8904 -3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4872 2.3404 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -0.7967 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 1.2213 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 3.0044 -2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -0.2303 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6992 1.2626 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0628 1.1684 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 -3.9714 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5104 0.6686 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 -2.3976 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -2.1545 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4956 -2.0251 -3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
10 28 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetic acid
4.2 InChl
InChI=1S/C18H17NO5/c1-24-15-11-12(7-9-14(15)20)8-10-16(21)19-17(18(22)23)13-5-3-2-4-6-13/h2-11,17,20H,1H3,(H,19,21)(H,22,23)/b10-8+/t17-/m0/s1
4.3 InChlKey
UMLXSCZCCWCILS-VMSUTVGLSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)N[C@@H](C2=CC=CC=C2)C(=O)O)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
