3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 69 0 0 0 0 0 0 0999 V2000
-4.8899 -0.0006 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 0.0007 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 1.0931 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -1.0933 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6821 -1.0931 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6831 1.0933 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0195 0.6917 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0202 -0.6905 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0138 -0.6917 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 0.6905 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.0017 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5013 0.0017 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3161 2.3962 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 -2.3968 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 -2.3962 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 2.3967 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 -0.0011 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 0.0011 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0326 1.6400 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0341 -1.6375 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0269 -1.6400 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0284 1.6375 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 -0.3150 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 0.3150 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 0.3120 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -0.3121 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -0.3147 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4269 0.3146 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 0.3124 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 -0.3124 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 3.3175 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3406 -3.3166 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3320 -3.3175 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 3.3166 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 2.9471 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6791 -2.9448 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6707 -2.9471 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6734 2.9448 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 2.6953 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2786 -2.6969 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 -2.6952 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 2.6968 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0814 1.3665 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0826 -1.3628 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0756 -1.3666 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0770 1.3629 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 -0.5676 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 0.5671 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 0.5651 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 -0.5645 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 -0.5944 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 0.5943 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 0.5932 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 -0.5932 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0820 4.3378 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -4.3370 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0764 -4.3379 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0802 4.3370 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4545 3.6800 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4578 -3.6767 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4488 -3.6800 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4521 3.6767 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 15 2 0 0 0 0
6 10 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 10 1 0 0 0 0
9 21 2 0 0 0 0
10 22 2 0 0 0 0
11 23 2 0 0 0 0
11 25 1 0 0 0 0
12 24 2 0 0 0 0
12 26 1 0 0 0 0
13 31 1 0 0 0 0
13 39 1 0 0 0 0
14 32 1 0 0 0 0
14 40 1 0 0 0 0
15 33 1 0 0 0 0
15 41 1 0 0 0 0
16 34 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 27 2 0 0 0 0
17 29 1 0 0 0 0
18 28 2 0 0 0 0
18 30 1 0 0 0 0
19 35 1 0 0 0 0
19 43 1 0 0 0 0
20 36 1 0 0 0 0
20 44 1 0 0 0 0
21 37 1 0 0 0 0
21 45 1 0 0 0 0
22 38 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
31 35 2 0 0 0 0
31 55 1 0 0 0 0
32 36 2 0 0 0 0
32 56 1 0 0 0 0
33 37 2 0 0 0 0
33 57 1 0 0 0 0
34 38 2 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
4.2 InChl
InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H
4.3 InChlKey
VFUDMQLBKNMONU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=C(C=C4)C5=CC=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86
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
