3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-3.6200 -1.0045 -0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 3.4163 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -2.2501 -1.6346 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1396 2.2133 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 1.2769 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 0.2295 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -0.8369 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 1.5229 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 -1.7075 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 -2.5842 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 1.6212 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 2.6490 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2222 -1.1952 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 0.0488 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 2.0543 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5878 2.2236 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 3.1137 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 -1.8342 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5507 -3.5852 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 -2.9063 -2.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 1.5361 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -2.8309 2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 -3.6918 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1424 2.5210 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 0.7997 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2398 1.2373 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 3.0747 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 3.4820 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 -0.7872 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 3.2066 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 1.6273 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 1.2340 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 3.5594 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6313 3.9211 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6751 -1.1708 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1705 -4.2585 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0041 -2.4331 -3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 -3.9580 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 -2.8089 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 0.7847 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4487 1.4378 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 2.5403 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 -2.9330 3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0815 -4.4588 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2982 2.0925 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8991 3.2957 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3021 1.7328 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 18 2 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 24 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-3-(1-methylindol-3-yl)-4-(pentylamino)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C19H23N3O2/c1-4-5-8-11-20-17-16(18(23)22(3)19(17)24)14-12-21(2)15-10-7-6-9-13(14)15/h6-7,9-10,12,20H,4-5,8,11H2,1-3H3
4.3 InChlKey
SGLOMINNEBLJFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCNC1=C(C(=O)N(C1=O)C)C2=CN(C3=CC=CC=C32)C
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
