3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
6.4867 -1.1777 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 2.7081 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 2.7079 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 -1.1781 0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 0.4815 -0.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 0.4812 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -2.6306 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2693 -1.8045 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 -1.8178 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0438 -0.6785 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0450 -0.6789 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -0.2984 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5886 -0.2987 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -0.6783 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 -0.6782 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8746 -1.4381 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -1.4385 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 -1.4378 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -1.4377 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 -0.2887 2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -0.2894 -2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5201 -0.2874 -2.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -0.2871 2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 1.0458 2.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 1.0450 -2.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0690 -0.0315 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 1.8608 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8427 1.8605 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 -0.0319 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9863 1.1169 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2632 2.2319 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2647 2.2315 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9875 1.1164 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -3.3093 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 -3.3092 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 -1.7356 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 -1.7343 -2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 -1.7380 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3035 -1.7359 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 -0.2551 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 -1.0635 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7838 -0.2557 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 -1.0645 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 -0.6965 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 -0.6663 -3.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 0.8025 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 0.8029 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5284 -0.6964 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 -0.6655 3.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 1.8683 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 1.2827 3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 1.0106 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 1.8676 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 1.2817 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 1.0098 -3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0598 1.0390 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6291 3.2448 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6306 3.2444 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0610 1.0383 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 27 2 0 0 0 0
3 28 2 0 0 0 0
4 29 2 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 16 2 0 0 0 0
8 18 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[[4-(2,5-dioxopyrrol-1-yl)-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methylphenyl]pyrrole-2,5-dione
4.2 InChl
InChI=1S/C27H26N2O4/c1-5-20-14-18(11-16(3)26(20)28-22(30)7-8-23(28)31)13-19-12-17(4)27(21(6-2)15-19)29-24(32)9-10-25(29)33/h7-12,14-15H,5-6,13H2,1-4H3
4.3 InChlKey
YNSSPVZNXLACMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC(=C1)CC2=CC(=C(C(=C2)C)N3C(=O)C=CC3=O)CC)C)N4C(=O)C=CC4=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
