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
-2.8151 3.3368 0.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -3.3889 0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2576 -2.8257 1.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 -0.8373 -2.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5285 2.3873 -0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8740 -2.0869 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 2.9144 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9019 2.0496 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 3.1363 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 2.5902 0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9033 4.3769 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 0.5942 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 1.1369 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 0.2002 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 -0.2830 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6899 0.1629 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6666 0.7753 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 -1.1396 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 -0.5646 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 -1.6276 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -1.1819 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 -1.5220 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 -2.0772 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -1.8761 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -4.2501 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1172 2.8621 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 2.1277 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 2.4508 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 3.1300 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 4.1912 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 2.4313 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 2.7207 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 4.7281 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 4.5160 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 5.0432 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 0.5581 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 0.0545 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 0.8531 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3648 1.5075 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 2.8872 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 -0.8554 3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 -2.2682 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -1.5260 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 -3.0488 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2381 -3.4078 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 -2.8369 -2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8927 -3.9630 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 -5.2548 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2256 -4.3119 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 40 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 45 1 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 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 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
24 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
4. 国际命名与标识
4.1 IUPAC Name
N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide
4.2 InChl
InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)
4.3 InChlKey
BPZSYCZIITTYBL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=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
