3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-2.5407 2.9554 -1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3116 2.9606 -1.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 0.9909 -0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 0.1802 0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8436 0.9499 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 0.6847 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 -1.2195 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 2.0870 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 2.0289 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 0.6458 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1124 0.5656 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 -2.2278 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 -1.5198 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9642 0.3548 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2022 0.2943 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 0.4664 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 -3.5367 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 -2.8284 -1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4191 -0.9632 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8756 1.4038 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 -3.8369 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4259 -0.0763 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 0.0958 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5595 -0.1755 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 -1.2322 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 1.1350 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6971 -0.1829 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 0.2180 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 1.4364 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 -0.2752 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 1.6053 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -0.0985 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -2.0145 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 -0.7626 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1226 0.3669 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 0.6780 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0616 3.6097 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6050 -4.3221 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -3.0608 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7182 -1.7889 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 2.4346 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 -4.8554 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2747 -0.2873 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5739 0.0194 3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5123 -0.4638 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1400 -2.2584 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9518 1.9518 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7611 -0.3922 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 28 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
16 23 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-hydroxy-2,3-diphenyl-1-(2-phenylethyl)-2H-pyrrol-5-one
4.2 InChl
InChI=1S/C24H21NO2/c26-23-21(19-12-6-2-7-13-19)22(20-14-8-3-9-15-20)25(24(23)27)17-16-18-10-4-1-5-11-18/h1-15,22,26H,16-17H2/t22-/m1/s1
4.3 InChlKey
GCYOMUAKIBBXHK-JOCHJYFZSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCN2[C@@H](C(=C(C2=O)O)C3=CC=CC=C3)C4=CC=CC=C4
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
