3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.4713 1.0285 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 -0.0911 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -1.1908 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 0.6732 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -0.7224 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 -0.0322 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 1.4720 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 -1.3536 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 2.3946 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 -2.6080 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 0.8237 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -0.5673 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -0.0034 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4558 -0.0054 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 0.0524 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 0.0504 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 0.0793 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 2.5554 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -2.4364 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 2.7024 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 2.4598 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 3.0441 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9105 -3.2822 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2919 -2.8918 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 -2.7800 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 1.4150 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2457 -1.0487 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 -0.0238 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 -0.0273 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 0.0749 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3930 0.0715 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6308 0.1228 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 3 2 0 0 0 0
2 6 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dimethyl-2-phenylindole
4.2 InChl
InChI=1S/C16H15N/c1-12-14-10-6-7-11-15(14)17(2)16(12)13-8-4-3-5-9-13/h3-11H,1-2H3
4.3 InChlKey
CINHHVCRUDHEHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N(C2=CC=CC=C12)C)C3=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
