3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
2.7129 -0.2132 -0.6951 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 -0.1048 -0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1377 -0.3605 0.4742 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -0.2285 0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 2.3203 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6305 1.0319 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -0.1769 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 3.0084 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 3.2960 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 1.0496 -0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 -1.3501 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -0.1414 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 -1.3679 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 -2.6384 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 -0.3973 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -0.1918 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 0.7841 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 -1.6150 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3245 -0.4703 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4958 -0.1189 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 -1.3732 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3727 1.0260 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6590 0.7474 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 -1.6516 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8301 -1.3367 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7671 1.0624 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8154 -0.5093 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9866 -0.0804 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 2.1493 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 3.3232 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 3.9001 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 2.3339 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 2.8278 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 4.1898 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 3.6246 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 1.9840 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 -2.3074 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8649 -3.4658 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -2.8978 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 -2.5679 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 1.7372 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6411 -2.5401 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 -2.3271 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 1.9517 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2155 1.6742 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1028 -2.6069 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3866 -2.2640 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2743 2.0171 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1878 -0.6343 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2348 0.4130 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1893 -1.3361 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3581 0.8657 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4033 -0.8819 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3640 -0.1937 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
2 4 2 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 2 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 24 2 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-methyl-4-[(4-methylphenyl)diazenyl]-5-propan-2-ylphenyl]-(4-methylphenyl)diazene
4.2 InChl
InChI=1S/C24H26N4/c1-16(2)22-15-23(27-25-20-10-6-17(3)7-11-20)19(5)14-24(22)28-26-21-12-8-18(4)9-13-21/h6-16H,1-5H3
4.3 InChlKey
QTASQWUWTPABTK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N=NC2=CC(=C(C=C2C)N=NC3=CC=C(C=C3)C)C(C)C
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
