3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
3.0732 1.1232 -0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 1.4900 0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0272 2.6182 0.7104 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 2.3522 0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 1.4109 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 0.2382 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3042 -0.1935 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 -0.7761 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 2.0785 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 0.2655 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 2.6119 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 1.4591 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -0.9051 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 -2.1396 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 2.6138 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 2.3308 -1.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -2.2543 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -2.8645 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2792 0.4723 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9285 -0.8667 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 1.0420 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 -1.9490 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 -1.0798 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -3.2447 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 -2.3754 -1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 -3.4578 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8932 3.0092 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0733 1.7232 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -0.6266 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 3.5174 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 -0.4474 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -2.6298 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 3.5452 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3712 1.4041 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9545 3.0484 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 2.7353 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 -2.8354 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1931 -3.9152 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4793 0.5897 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 -1.8018 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 -0.2528 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -4.0874 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -2.5418 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 -4.4665 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 4 2 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 14 2 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 15 2 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-ethyl-3-(5-phenyltriazol-1-yl)carbazole
4.2 InChl
InChI=1S/C22H18N4/c1-2-25-20-11-7-6-10-18(20)19-14-17(12-13-21(19)25)26-22(15-23-24-26)16-8-4-3-5-9-16/h3-15H,2H2,1H3
4.3 InChlKey
LJCANTASZGYJLG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)N3C(=CN=N3)C4=CC=CC=C4)C5=CC=CC=C51
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
