3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.2100 2.4761 1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 1.9183 2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 -0.9629 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1956 -1.2677 1.5408 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5862 1.7610 -0.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 1.4198 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 1.0004 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9603 2.1995 -1.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8191 -0.0646 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -1.1914 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2068 -1.9299 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 -0.1395 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 3.2599 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9676 -1.6554 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -3.1139 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 -2.8382 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -3.5546 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 1.9370 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 1.4431 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 0.8054 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 1.2408 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 -0.2028 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1465 0.6419 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -0.8018 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 -0.3795 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2506 -2.0010 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6902 0.5733 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9388 1.3692 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 2.6624 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3409 0.5082 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 4.1138 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8039 2.8594 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 3.6282 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5862 -1.5714 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 1.3113 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -1.1122 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7415 -3.6722 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5197 -3.2005 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 -4.4706 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 1.0493 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 2.0382 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8322 -0.5867 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 0.9762 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8771 -1.5948 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 -1.6281 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2736 -2.3498 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6785 -2.8601 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(1H-indol-3-yl)propan-2-ylcarbamoyl]-4-methoxybenzamide
4.2 InChl
InChI=1S/C20H21N3O3/c1-13(11-15-12-21-18-6-4-3-5-17(15)18)22-20(25)23-19(24)14-7-9-16(26-2)10-8-14/h3-10,12-13,21H,11H2,1-2H3,(H2,22,23,24,25)
4.3 InChlKey
QYUAAGSSJPENFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=CNC2=CC=CC=C21)NC(=O)NC(=O)C3=CC=C(C=C3)OC
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
