3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
0.9208 -3.5801 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4481 -2.2313 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 0.1621 -1.6671 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -3.2677 0.6066 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 3.3444 1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 -0.7169 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 0.0502 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 -1.4599 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 0.5908 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 -0.6287 -1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4252 -1.0664 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0863 -2.8940 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8921 0.3373 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 0.2181 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 1.4075 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2402 -2.2325 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 0.4865 -2.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 1.1529 2.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 1.6785 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1365 1.1532 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 0.5522 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6926 2.4064 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 1.8052 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 2.7324 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 -1.0621 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 -0.0641 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6671 1.8200 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4489 0.1176 -2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 0.0085 -3.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 1.5719 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6427 -4.1997 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.3780 3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6694 2.3097 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8108 0.9038 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3183 -0.1583 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 2.0591 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 3.7056 -0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 3.1091 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 4.2527 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 16 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-aminophenyl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
4.2 InChl
InChI=1S/C19H15N3O2/c1-22-10-14(13-7-2-3-8-15(13)22)17-16(18(23)21-19(17)24)11-5-4-6-12(20)9-11/h2-10H,20H2,1H3,(H,21,23,24)
4.3 InChlKey
RGTAEYDIDMGJLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CC(=CC=C4)N
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
