3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
4.0713 2.5602 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -0.0730 1.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 1.1753 -0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 -0.5605 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 -0.5101 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 0.0276 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 -1.0378 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 0.2904 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 -1.0716 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 -0.9594 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4930 -1.4767 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 0.3155 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 -1.4392 -2.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 0.8276 2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 0.0122 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 -2.2176 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1249 0.8531 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 1.1046 1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 -0.0499 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -2.2797 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 -1.1960 1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 2.3365 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 3.3684 -1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 0.0089 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 -0.9362 -3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -1.8553 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 0.1251 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 -1.7855 -3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 1.0236 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 -3.0725 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1742 1.0762 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1791 1.5225 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 0.7401 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1445 -3.1719 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 1.1796 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 -1.2459 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 3.6249 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 2.9729 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 4.2723 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
3 35 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 13 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(9H-carbazol-1-yl)phenyl]acetamide
4.2 InChl
InChI=1S/C20H16N2O/c1-13(23)21-18-11-4-2-7-14(18)16-9-6-10-17-15-8-3-5-12-19(15)22-20(16)17/h2-12,22H,1H3,(H,21,23)
4.3 InChlKey
LDPDVNYCIOHPGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=CC=C1C2=CC=CC3=C2NC4=CC=CC=C34
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
