3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-5.5130 -0.0333 -1.6299 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 3.5113 -0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 0.2951 0.9674 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -0.7318 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 0.1382 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4229 -0.1496 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 1.2609 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 1.5032 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8121 0.0948 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1988 -2.1174 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3528 -0.9894 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 -2.9304 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1947 -2.3772 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 -1.1255 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 1.2763 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 2.2881 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4232 -1.1652 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 1.2363 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0974 0.0157 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 0.9760 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 -0.7660 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 2.4316 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 -2.5650 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 -0.5764 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 -4.0112 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 -3.0299 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -2.0568 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1152 2.2327 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 1.9237 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 -2.1240 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1382 2.1646 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 16 1 0 0 0 0
8 22 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
4.2 InChl
InChI=1S/C16H12ClNO/c17-14-7-5-12(6-8-14)9-18-10-13(11-19)15-3-1-2-4-16(15)18/h1-8,10-11H,9H2
4.3 InChlKey
ZDRQMXCSSAPUMM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C=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
