3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-2.7294 1.1283 -2.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 -1.4579 -2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7388 -2.7298 0.0402 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5430 -1.2134 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7920 2.7510 0.4760 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.2423 -1.3959 2.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6932 -1.5916 -0.4860 N 0 3 0 0 0 0 0 0 0 0 0 0
0.2617 1.8119 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 2.5795 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 1.9693 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 1.1718 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 0.5495 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.0324 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 4.1268 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 0.5128 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 -0.7546 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3438 -0.7914 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 -1.4250 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6633 -0.2315 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 1.4362 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 -1.1026 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5761 0.5650 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -1.0667 3.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 -2.3825 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 -0.7044 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 -2.7873 -2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 0.7684 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5495 1.9603 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 2.8756 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 3.2428 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 2.9820 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 1.8010 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 1.0902 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 4.3617 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 4.8341 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1884 4.3498 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 -2.4427 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 -0.5524 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5005 2.4217 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7150 -2.0842 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3028 0.9089 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 -0.1425 3.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -0.9531 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3382 -1.8599 4.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 -2.0758 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4824 -2.5187 3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9844 -3.3554 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 0.5107 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -3.1620 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -3.4547 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 -2.8091 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
4-(dimethylamino)-2-methoxy-6-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]phenol
4.2 InChl
InChI=1S/C19H25N3O4/c1-20(2)17-11-15(19(23)18(12-17)26-4)13-21(3)10-9-14-5-7-16(8-6-14)22(24)25/h5-8,11-12,23H,9-10,13H2,1-4H3
4.3 InChlKey
GOKYHQGRIIXMNE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC(=C(C(=C1)OC)O)CN(C)CCC2=CC=C(C=C2)[N+](=O)[O-]
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
