3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 0 0 0 0 0 0999 V2000
-11.2988 0.5009 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3027 0.5002 -0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1041 -0.3756 -0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1042 -0.3758 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 0.2308 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 0.2309 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -0.8654 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -0.8657 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9060 0.6621 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9099 0.6614 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7101 -0.2229 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7139 -0.2233 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9406 0.0802 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9472 0.0796 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 0.3426 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 0.3425 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -2.0733 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 -2.0736 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0252 -0.1489 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0248 -0.1474 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0157 -0.1460 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0161 -0.1475 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 0.0031 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6383 0.0045 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 0.0057 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6296 0.0043 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -0.8653 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8428 -0.8657 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3615 2.0897 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3656 2.0891 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8991 -0.8310 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2308 1.6162 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9029 -0.8317 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2347 1.6156 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 1.2969 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 1.2984 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2362 -3.0203 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2203 -3.0230 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5610 -0.2082 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 -0.2056 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5439 -0.2035 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5441 -0.2061 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1113 0.0606 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1095 0.0634 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 0.0653 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0939 0.0629 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3494 -1.8554 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 -1.8532 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2455 2.4306 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0420 2.7658 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4003 2.1677 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2485 2.4309 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0465 2.7647 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4049 2.1666 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9453 -0.8077 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8588 -1.2472 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3733 -1.5086 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2395 1.2798 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2976 2.1593 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9119 2.3053 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8660 -1.2449 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3747 -1.5113 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9479 -0.8093 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9157 2.3054 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2433 1.2793 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3016 2.1579 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 9 2 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 27 2 0 0 0 0
6 14 1 0 0 0 0
6 28 2 0 0 0 0
7 15 2 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 16 2 0 0 0 0
8 18 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 19 2 0 0 0 0
11 21 1 0 0 0 0
12 20 2 0 0 0 0
12 22 1 0 0 0 0
13 23 2 0 0 0 0
13 25 1 0 0 0 0
14 24 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 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 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[4-[[4-[[4-[1-(dimethylamino)ethylideneamino]phenyl]iminomethyl]phenyl]methylideneamino]phenyl]-N,N-dimethylethanimidamide
4.2 InChl
InChI=1S/C28H32N6/c1-21(33(3)4)31-27-15-11-25(12-16-27)29-19-23-7-9-24(10-8-23)20-30-26-13-17-28(18-14-26)32-22(2)34(5)6/h7-20H,1-6H3
4.3 InChlKey
XOIOGKHKNQYULW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C=NC3=CC=C(C=C3)N=C(C)N(C)C)N(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
