3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-0.7294 2.3321 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 0.4444 -0.2681 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 0.9691 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -0.9514 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 -0.1009 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 -1.3031 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8545 1.2158 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 2.2988 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 -1.9465 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8382 0.1596 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -2.6691 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 2.5323 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 -3.2917 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 1.4769 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 -3.6516 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 0.8038 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 -0.0506 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 1.2692 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -0.4406 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 0.8793 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 0.0243 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3910 3.1447 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5598 -1.7040 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -0.6589 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 -2.9624 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7754 3.5547 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 -4.0632 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3423 1.6746 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 -4.7009 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 -0.3937 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 1.9310 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8387 -1.0983 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4593 1.2404 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7944 -0.2777 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
carbazol-9-yl(phenyl)methanone
4.2 InChl
InChI=1S/C19H13NO/c21-19(14-8-2-1-3-9-14)20-17-12-6-4-10-15(17)16-11-5-7-13-18(16)20/h1-13H
4.3 InChlKey
BUCKMWPLVBYQCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)N2C3=CC=CC=C3C4=CC=CC=C42
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
