3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 0 0 0 0 0 0999 V2000
3.0311 1.3872 0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 0.4714 1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1819 -0.8064 -0.6277 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -0.2078 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5939 1.8448 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 -1.4389 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 2.8390 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 0.7037 0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 0.0219 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 2.0744 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 1.1629 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 -2.7285 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 -1.4650 3.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 4.2266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 2.9629 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4259 -1.4305 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2557 -0.2083 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 -0.3418 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8522 -2.4692 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 -2.0972 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 0.3222 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 -0.5071 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 0.0792 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -1.5795 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7999 -0.9932 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -1.8226 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -1.4873 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 2.5337 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1112 -0.6780 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 2.9574 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4609 -2.7355 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -3.6080 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -2.8416 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -2.3297 4.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 -0.5617 4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -1.5298 3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 4.1574 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 4.9045 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4607 4.6866 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 3.6287 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8495 1.9853 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 3.3682 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 0.8737 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 -0.1750 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 0.4841 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8092 0.0854 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3907 -0.7450 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -3.0627 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -3.1646 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1817 -2.0354 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -1.3634 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 -2.5835 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -2.8566 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 -0.3279 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4700 0.7219 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -2.2225 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7954 -1.1825 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8521 -2.6570 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
2 43 1 0 0 0 0
3 16 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
9 11 2 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 25 2 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-tert-butyl-N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]methanimidamide
4.2 InChl
InChI=1S/C23H32N2O/c1-16(2)20-13-19(26-18-11-9-8-10-12-18)14-21(17(3)4)22(20)24-15-25-23(5,6)7/h8-17H,1-7H3,(H,24,25)
4.3 InChlKey
PBZMBMXDTVZBAG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC(=CC(=C1NC=NC(C)(C)C)C(C)C)OC2=CC=CC=C2
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
