3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-4.1755 0.7924 2.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2369 -3.8196 -1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5771 -0.4131 0.1037 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4828 -1.8589 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 2.3848 -0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5047 -0.8735 0.5647 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2254 3.3748 -0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1297 2.7292 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 1.5954 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 2.0989 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 1.0601 1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1745 4.0130 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 0.9449 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3895 -0.2436 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 1.4394 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.1519 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 -0.7623 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 -0.9268 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 0.8370 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -0.7544 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -0.2600 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 -1.9641 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 -2.1287 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 -2.6473 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 -4.4657 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4212 4.1849 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 3.5123 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 2.3627 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 2.7381 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 0.8201 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 1.9697 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 1.7521 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 3.0109 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 1.4650 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0945 3.2688 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 4.5939 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3242 4.6983 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 2.2948 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -0.5435 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9954 -0.2409 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6926 -0.5461 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7872 0.0363 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 1.2494 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 -1.6065 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 -2.3632 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 -2.6081 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2385 -4.7685 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 -3.8518 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9267 -5.3815 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 42 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
1-(4-methoxyphenyl)-2-[4-(4-nitrophenyl)butan-2-ylamino]ethanol
4.2 InChl
InChI=1S/C19H24N2O4/c1-14(3-4-15-5-9-17(10-6-15)21(23)24)20-13-19(22)16-7-11-18(25-2)12-8-16/h5-12,14,19-20,22H,3-4,13H2,1-2H3
4.3 InChlKey
DVUFPRMEKXKECP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=CC=C(C=C1)[N+](=O)[O-])NCC(C2=CC=C(C=C2)OC)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
