3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
0.6116 -1.8004 1.5728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8404 -1.5145 -0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 1.2960 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 -0.0273 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -1.5380 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 0.5268 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 -2.1427 0.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8746 2.0532 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 -3.6464 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7609 2.5024 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2107 2.5223 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 -1.3963 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -0.7014 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 0.0276 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 0.6636 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 0.3002 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 -0.7670 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 0.6065 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 1.0819 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 -0.1223 -2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4485 2.0760 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 0.4978 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 0.1559 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 -2.0421 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 -1.7265 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5638 0.0300 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8593 0.2690 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 -1.9840 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 2.5351 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9630 -1.1477 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 -4.1461 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 -4.0942 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 -3.8620 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4854 1.9805 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7592 2.3167 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9472 3.5783 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0560 2.0798 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 3.6119 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2957 2.2419 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 -0.0269 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -1.3434 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 1.4998 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2486 1.1047 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4709 -0.1922 -3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9290 2.4589 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 2.9097 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1429 1.4291 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 42 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-N-[(2R)-6-methylheptan-2-yl]indole-4-carboxamide
4.2 InChl
InChI=1S/C18H26N2O/c1-13(2)7-5-8-14(3)19-18(21)16-9-6-10-17-15(16)11-12-20(17)4/h6,9-14H,5,7-8H2,1-4H3,(H,19,21)/t14-/m1/s1
4.3 InChlKey
ZVTBVULRCDBKHE-CQSZACIVSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)NC(=O)C1=C2C=CN(C2=CC=C1)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
