3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.2733 3.7538 -0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -0.0377 2.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 3.0015 0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -2.5032 3.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 1.7995 1.0080 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 1.5362 1.3034 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1952 -2.7864 0.4378 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 1.6978 -1.6871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 2.7415 0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7424 1.5762 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7182 2.8567 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 0.7046 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 2.6126 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3657 0.9801 1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 -0.6739 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6163 -1.1403 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 2.4760 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 -2.4682 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 -1.7084 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -0.5585 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9533 1.4090 -1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 -3.2463 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 -0.0870 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 -1.3248 -2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -2.6479 -2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7667 -0.7315 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6059 -0.7957 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -1.2629 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1572 -1.3914 1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -1.8587 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8692 -1.9228 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 3.5742 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 2.5475 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9731 1.1065 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3422 0.6041 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0593 1.2010 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 3.5015 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 1.7547 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 1.1465 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 -1.7751 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2298 -3.6857 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 1.3429 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5005 1.9389 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 1.8094 -2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 0.4718 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -4.2759 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 -0.5937 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 -0.2509 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 -0.8801 -3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0698 -3.2240 -2.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -0.3830 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 -1.2172 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -1.4377 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 -2.2664 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -2.8146 2.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 31 1 0 0 0 0
4 55 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
18 22 2 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 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 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-hydroxyphenyl)ethyl]-2-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
4.2 InChl
InChI=1S/C23H24N4O4/c28-17-7-5-15(6-8-17)9-11-24-21(29)13-20-22(30)27(23(31)26-20)12-10-16-14-25-19-4-2-1-3-18(16)19/h1-8,14,20,25,28H,9-13H2,(H,24,29)(H,26,31)/t20-/m0/s1
4.3 InChlKey
LCXGHVGRJDBQLG-FQEVSTJZSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCN3C(=O)[C@@H](NC3=O)CC(=O)NCCC4=CC=C(C=C4)O
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
