3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 0 0 0 0 0 0999 V2000
6.6761 -1.0235 -0.4156 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0184 1.3829 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -0.2787 -0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 -0.4392 0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 0.3453 0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2480 0.6235 -0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 0.0498 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7759 0.4736 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3048 -0.8134 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6426 1.5620 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2434 -0.2740 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6935 0.0816 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 0.6745 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -1.8862 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 2.8419 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -0.4204 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 1.9650 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -1.6928 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 3.0420 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 -0.2972 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 -1.3955 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.1971 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 0.9780 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 0.0936 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 -2.6861 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 1.1731 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8218 -2.2951 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 -3.7656 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 -3.5705 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6307 0.8755 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0960 2.1696 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5239 -0.1709 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4682 2.4199 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8961 0.0797 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3682 1.3750 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0283 -1.9663 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6181 2.1800 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9866 0.4801 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4860 -0.3025 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7403 -1.2509 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2613 0.3116 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4500 0.8458 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2037 -0.8850 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8219 -2.8872 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 3.6965 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 2.1645 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -2.5436 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 4.0397 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 1.8271 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 -2.8829 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0247 2.1715 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9036 -2.1870 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 -4.7591 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 -4.4118 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4017 2.9896 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1652 -1.1829 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8359 3.4285 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5970 -0.7339 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4366 1.5699 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 36 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 4 2 0 0 0 0
3 16 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 24 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 27 2 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene
4.2 InChl
InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3
4.3 InChlKey
YCUVUDODLRLVIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)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
