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
-4.3220 -1.9986 0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 3.2707 -0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 -1.2962 -1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4441 -1.2119 -0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 -1.1607 0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 -0.3951 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 0.9175 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 -0.4630 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 0.8593 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8863 -0.7146 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -0.9984 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0472 1.9641 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4508 -2.6554 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -1.6849 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 0.3400 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 1.6595 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 -0.5903 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 -0.8025 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 -0.1640 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7897 0.0001 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7134 -2.1764 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 3.9872 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5246 0.8529 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7324 1.0171 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 1.4434 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0421 1.6974 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -3.0637 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 -3.0649 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -2.9107 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 -2.3628 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4140 -2.2972 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8618 0.2025 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1258 2.4590 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 0.0882 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -0.5929 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5938 -1.6297 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 -0.6156 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 -0.3244 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 -3.2513 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3189 -1.8510 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0234 -1.7010 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0186 5.0034 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4309 3.5154 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 4.0430 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8110 1.1847 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1808 1.4766 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 2.2350 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-4,7-dimethoxy-N,1-dimethylindole-2-carboxamide
4.2 InChl
InChI=1S/C20H22N2O3/c1-21(13-14-8-6-5-7-9-14)20(23)16-12-15-17(24-3)10-11-18(25-4)19(15)22(16)2/h5-12H,13H2,1-4H3
4.3 InChlKey
CNOBVJCYVLZREU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC2=C(C=CC(=C21)OC)OC)C(=O)N(C)CC3=CC=CC=C3
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
