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
-0.9950 -3.3670 1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 2.3501 -1.1633 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.7605 2.7834 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9998 0.5682 -0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -2.1610 -0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 2.0015 -0.8552 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8231 -1.1407 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.0584 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 1.1156 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -2.5123 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -0.7948 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 -2.9900 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 2.4521 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 0.3468 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 -1.6254 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 2.7138 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9711 1.6789 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 3.5846 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 -2.4180 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1275 -1.4976 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 -0.1998 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 -1.9411 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2829 0.2394 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 0.6735 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4774 -1.0679 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 1.1494 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -2.5765 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 -3.2169 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6941 1.0944 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -2.9657 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 -4.0244 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6261 -0.4458 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 -2.2146 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2112 -2.3164 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4094 -1.0179 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 3.7383 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1572 1.9068 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -1.4166 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0384 4.1643 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 3.2486 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 4.2453 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 0.1527 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 -2.9572 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4658 -1.4245 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3798 2.0012 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 1.4579 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3740 0.6229 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 38 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 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 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
25 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
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(2,7-dimethyl-1H-indol-3-yl)ethyl]-4-methyl-3-nitrobenzamide
4.2 InChl
InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24)
4.3 InChlKey
QKQVRBZONVOWPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)C(=C(N2)C)CCNC(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-]
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
