3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-0.9383 -3.8326 2.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 -2.2187 -3.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 1.3602 -2.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 -1.0002 -0.8450 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 -0.5432 -3.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 1.7149 0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2435 3.5439 0.3907 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 -0.8351 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 -1.7692 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 -1.6828 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 -0.8089 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 -0.4321 -1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 -0.4458 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 0.3924 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 0.6126 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6309 0.5785 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 1.6359 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 -2.3863 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 -2.5270 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -1.2076 -2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 1.6435 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1782 0.5620 -2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 -3.1483 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2701 -3.2162 2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9461 2.8514 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 2.8176 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0913 0.7356 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 3.1984 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 2.9500 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5558 1.8431 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 1.0693 2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 2.2823 3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -3.7376 2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -1.7312 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 -0.6722 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5373 0.2114 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 1.2676 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 0.2599 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 0.7020 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1358 -0.3350 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -2.3025 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 -2.5836 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6786 -3.8121 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6427 -0.8343 -3.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 3.2103 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 4.4566 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 -0.2140 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 4.1425 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5208 3.0957 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9176 3.8187 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 2.9927 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8852 2.0309 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0480 0.9325 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 2.6620 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 0.3725 3.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2505 2.5209 4.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 -2.7117 2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8279 -4.3459 3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 -4.1533 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 33 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 26 2 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
21 25 1 0 0 0 0
21 27 2 0 0 0 0
23 24 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 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
3-[1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)
4.3 InChlKey
LLJJDLHGZUOMQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54
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
