3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
7.9189 -0.7430 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8248 -1.0180 -0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7188 1.1830 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 0.6660 -0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 0.8844 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 0.7389 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -0.2539 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 -0.1027 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 1.7987 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 -0.1755 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 1.7260 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 -1.0641 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 0.3955 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -0.0798 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5684 -0.5816 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 -1.2290 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9290 0.2306 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 0.9600 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7479 -0.0475 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1974 0.1502 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2472 -1.0123 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7915 -2.3741 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6189 -0.0521 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -0.8229 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 2.5743 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -0.9449 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4149 2.4433 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -1.5734 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 1.0331 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8227 -0.6207 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3160 -1.8631 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 0.7621 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 1.9137 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 -1.0284 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4952 -0.7892 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6852 -0.2463 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8788 -2.4052 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5355 -2.6191 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3486 -3.1530 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5251 1.0340 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3149 -0.3993 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6810 -0.2936 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 14 2 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C19H19NO3/c1-3-23-19(21)13-8-15-4-9-17(10-5-15)20-14-16-6-11-18(22-2)12-7-16/h4-14H,3H2,1-2H3/b13-8+,20-14?
4.3 InChlKey
FMNNRRPDXZWUAE-KGCZTCBMSA-N
4.4 Canonical SMILES
CCOC(=O)C=CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC
4.5 lsomeric SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC
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
