3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 0 0 0 0 0 0999 V2000
8.9304 2.6584 -0.0803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 -1.0915 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 -0.3714 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 -1.2901 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 -2.4421 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 -2.5991 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 -0.5262 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 -0.8021 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9574 1.0128 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3467 0.5796 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0473 -3.5265 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -3.9060 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 1.4718 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -0.8144 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 0.3248 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4975 -4.8111 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 -5.0005 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 1.0843 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 0.5994 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 -0.2516 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 0.8877 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 1.1827 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 0.3579 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9897 2.2975 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0314 0.8445 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2968 2.7841 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7905 2.4310 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6408 0.4970 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3178 2.0576 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0669 2.9937 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9171 1.0596 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1302 2.3080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9351 -1.5248 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 1.7217 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -3.3981 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 -4.0700 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 2.5497 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 -1.4596 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 0.5466 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 -5.6745 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -6.0085 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 -0.4784 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 1.5173 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5449 -0.5749 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2346 2.8824 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8162 0.2716 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5070 3.7275 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9880 3.0155 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5293 -0.4901 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2321 3.9686 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7469 0.5233 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1240 2.7460 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 33 1 0 0 0 0
9 13 2 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
15 21 2 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 29 2 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-chlorophenyl)-9-(4-phenylphenyl)carbazole
4.2 InChl
InChI=1S/C30H20ClN/c31-25-15-10-23(11-16-25)24-14-19-30-28(20-24)27-8-4-5-9-29(27)32(30)26-17-12-22(13-18-26)21-6-2-1-3-7-21/h1-20H
4.3 InChlKey
VMPKBZCKNXOFDT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)N3C4=C(C=C(C=C4)C5=CC=C(C=C5)Cl)C6=CC=CC=C63
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
