3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-7.0196 4.0673 0.1472 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -0.7030 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 -3.0529 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 2.2969 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 -1.8416 0.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 -0.1938 -0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 -2.0308 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 -0.6752 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 -1.9938 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 0.0874 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -3.1266 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 -3.2833 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 1.4977 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -4.3612 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8071 -4.4408 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 2.1418 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -0.7760 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 1.8834 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 2.9957 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 0.0662 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1473 2.4789 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 3.5911 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9280 -4.2869 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 3.3328 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6577 -0.3394 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 0.4057 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 1.7697 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1351 -0.2530 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0458 2.4751 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3180 0.4522 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2735 1.8163 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -3.3975 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 0.7801 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 -5.3095 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 -5.4154 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6511 1.2251 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 3.2026 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 0.9839 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 2.2694 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 4.2539 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9943 -4.0445 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 -4.8576 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7774 -4.8731 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -1.2827 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 2.3286 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 -1.3160 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0121 3.5382 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2740 -0.0605 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1947 2.3656 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 13 2 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 25 2 3 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-chlorobenzoyl)-7-methoxy-1-benzofuran-3-yl]-3-phenylprop-2-enamide
4.2 InChl
InChI=1S/C25H18ClNO4/c1-30-20-9-5-8-19-22(27-21(28)15-10-16-6-3-2-4-7-16)25(31-24(19)20)23(29)17-11-13-18(26)14-12-17/h2-15H,1H3,(H,27,28)
4.3 InChlKey
RBZLFOKWCNUDQE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1OC(=C2NC(=O)C=CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)Cl
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
