3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-1.6758 4.4915 2.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 -1.6770 2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2204 -2.7885 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 3.1817 -1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 2.8935 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 0.8616 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -3.5297 1.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2548 -1.4639 -2.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 1.1629 1.9594 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 3.2770 -0.3811 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 -1.1979 1.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8110 -1.6004 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4442 2.4129 2.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 0.6062 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 3.4564 1.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2998 -0.4577 2.8403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1124 4.0955 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7886 -0.7437 3.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4282 0.4770 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6520 0.5799 2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -0.3095 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8466 2.9175 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 2.7756 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -0.3497 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5268 -2.5233 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 -0.8901 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 2.1043 -2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 2.0185 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -1.2060 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -2.5205 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -0.1036 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 -0.9931 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 -1.8693 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7800 -3.0335 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9722 -1.8742 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 1.4885 -3.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 1.3126 -2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -0.8735 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6209 -3.5713 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 -2.8040 -1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1988 0.7670 -4.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 0.6800 -3.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6491 -1.9221 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3269 -3.2580 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 2.7883 3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 2.2772 3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2016 0.2206 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 1.4157 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 3.0322 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 -0.1401 3.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 5.0415 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 4.3451 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2957 0.1612 3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -1.5259 3.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 1.1715 3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 -0.4158 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1452 5.0983 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -2.3176 3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 0.0195 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 -1.6285 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5234 -0.9582 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -2.0886 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2377 -3.9856 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6590 -3.1155 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 1.5542 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 1.2471 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 0.1532 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 -4.5982 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5059 -2.5164 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 -3.8238 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 0.2647 -5.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 0.1121 -4.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 -1.7070 -3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 -4.0538 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 57 1 0 0 0 0
2 16 1 0 0 0 0
2 58 1 0 0 0 0
3 34 1 0 0 0 0
3 40 1 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 35 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 33 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 31 1 0 0 0 0
20 55 1 0 0 0 0
21 32 2 0 0 0 0
21 56 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
27 36 2 0 0 0 0
28 37 2 0 0 0 0
29 30 1 0 0 0 0
29 38 2 0 0 0 0
30 39 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 40 1 0 0 0 0
36 41 1 0 0 0 0
36 65 1 0 0 0 0
37 42 1 0 0 0 0
37 66 1 0 0 0 0
38 43 1 0 0 0 0
38 67 1 0 0 0 0
39 44 1 0 0 0 0
39 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 42 2 0 0 0 0
41 71 1 0 0 0 0
42 72 1 0 0 0 0
43 44 2 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R)-3-[N-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-4-(3-oxomorpholin-4-yl)anilino]-2-hydroxypropyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C32H30N4O8/c37-22(17-35-29(40)24-5-1-2-6-25(24)30(35)41)15-33(20-9-11-21(12-10-20)34-13-14-44-19-28(34)39)16-23(38)18-36-31(42)26-7-3-4-8-27(26)32(36)43/h1-12,22-23,37-38H,13-19H2/t22-,23-/m1/s1
4.3 InChlKey
HIFXVLJIBLTPAK-DHIUTWEWSA-N
4.4 Canonical SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N(CC(CN3C(=O)C4=CC=CC=C4C3=O)O)CC(CN5C(=O)C6=CC=CC=C6C5=O)O
4.5 lsomeric SMILES
C1COCC(=O)N1C2=CC=C(C=C2)N(C[C@H](CN3C(=O)C4=CC=CC=C4C3=O)O)C[C@H](CN5C(=O)C6=CC=CC=C6C5=O)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
