3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-7.3458 -1.3039 0.0776 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 -0.9093 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 -4.8071 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -0.0265 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 1.2862 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 1.4454 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7586 -0.0077 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 2.1757 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -1.2520 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5448 1.7041 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 1.9279 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.3283 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 -2.3721 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1298 1.8616 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 1.9445 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 1.1282 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 -2.5230 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -3.5666 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 2.2594 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6256 2.3422 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -3.6420 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 2.4996 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 0.7248 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1231 0.7985 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -0.0307 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2949 0.0429 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 -0.3717 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2237 3.2514 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 3.0024 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 -0.5235 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 -2.3426 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 1.6768 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 1.8326 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 -2.5746 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 -4.4329 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9184 2.3816 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 2.5305 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7301 0.9843 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 1.1158 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2485 2.8094 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7948 -0.3470 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -0.2155 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3668 -4.6791 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 7 2 0 0 0 0
3 21 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-[(4-chlorophenyl)methylidene]-1-(4-hydroxyphenyl)-5-phenylpyrrol-2-one
4.2 InChl
InChI=1S/C23H16ClNO2/c24-19-8-6-16(7-9-19)14-18-15-22(17-4-2-1-3-5-17)25(23(18)27)20-10-12-21(26)13-11-20/h1-15,26H/b18-14-
4.3 InChlKey
IMHWQIPPIXOVRK-JXAWBTAJSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=CC3=CC=C(C=C3)Cl)C(=O)N2C4=CC=C(C=C4)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=C/C(=C/C3=CC=C(C=C3)Cl)/C(=O)N2C4=CC=C(C=C4)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
