3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
7.1594 -0.1112 -0.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5157 -1.7237 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5898 0.1815 0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8348 0.8091 -0.4301 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -0.0813 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 0.6967 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 0.4723 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 -0.0838 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 1.3650 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 -0.1959 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 1.2528 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 -1.0513 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6723 0.8792 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -0.1006 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5668 -0.0720 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 -1.0610 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 0.8694 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 0.3556 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5184 -0.6288 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8512 -1.1319 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9694 -0.6400 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 -0.6043 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 1.9758 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 -0.7980 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 1.7801 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2561 -1.8041 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 1.6452 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 -0.8611 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6579 -1.8423 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 1.6197 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 1.1327 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 -1.4455 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5922 -2.1299 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6995 -1.0372 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9208 -0.9898 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4835 -1.7784 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 36 1 0 0 0 0
3 21 2 0 0 0 0
4 6 1 0 0 0 0
4 15 2 0 0 0 0
5 12 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C17H15NO3/c1-21-16-9-4-14(5-10-16)12-18-15-7-2-13(3-8-15)6-11-17(19)20/h2-12H,1H3,(H,19,20)/b11-6+,18-12?
4.3 InChlKey
UIELBEHBZKVMEI-XOCFQZNGSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C=CC(=O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C=NC2=CC=C(C=C2)/C=C/C(=O)O
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
