3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-5.8074 0.2069 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8527 -1.6354 -1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 2.4473 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 -3.1577 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3964 -2.4964 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9512 0.1890 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7929 1.2536 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 -0.3823 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 0.2606 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -0.0266 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4880 0.5423 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 2.1782 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 -0.8978 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 1.8226 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 1.6246 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9592 1.5122 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 0.7557 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5109 -0.8029 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 1.2491 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3490 1.6072 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1248 0.4497 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 -2.2220 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5413 0.2767 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -2.6380 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6568 -0.6702 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5724 -1.4464 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 -0.7675 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 3.1809 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8745 2.5564 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1884 2.6940 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 -0.7509 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 2.4564 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4976 -0.3181 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1435 -1.6845 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8285 2.5819 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2066 0.5241 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9238 1.2964 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8911 0.0506 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7163 -2.3625 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 -2.7935 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -3.5731 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -4.0457 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3845 -2.1352 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 42 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
23 38 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
25 26 3 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C20H17NO5/c1-3-12-26-17-10-8-14(13-18(17)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h1,4-11,13H,12H2,2H3,(H,21,22)(H,23,24)/b11-9+
4.3 InChlKey
UIWZIDIJCUEOMT-PKNBQFBNSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OCC#C
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OCC#C
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
