3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
3.2994 0.6235 1.6523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 -1.0756 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 1.1093 -0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 -0.4913 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1135 0.7678 -0.7771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6200 -0.0449 0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2845 0.0582 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 -0.3362 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 0.1366 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 2.5398 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9957 0.5612 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5358 -1.4924 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 0.6555 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 0.2931 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9031 -1.7606 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8167 -0.8679 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 -0.3096 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 -1.4127 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 1.0987 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1916 -1.1057 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4561 1.6913 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4083 -2.7177 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 1.7311 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1180 -2.1444 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 3.0014 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3345 -3.7564 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2160 3.0411 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6894 -3.4697 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3088 3.6762 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 1.7092 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 -1.0118 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 -0.9612 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 0.6060 -2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 0.0009 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 3.0029 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9940 2.9674 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 2.7892 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6628 1.4757 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 -2.1964 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 1.2278 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 1.2729 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 0.7514 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0747 0.9894 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2563 -2.6649 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8813 -1.0764 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5787 -0.0951 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 1.1692 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 -2.9644 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 1.2400 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1732 -1.9219 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 3.4958 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0011 -4.7885 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 3.5666 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4105 -4.2785 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 4.6962 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 42 1 0 0 0 0
2 9 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(benzhydrylideneamino)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
4.2 InChl
InChI=1S/C25H26N2O2/c1-19(25(29)22-16-10-5-11-17-22)27(2)23(28)18-26-24(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-17,19,25,29H,18H2,1-2H3/t19-,25+/m1/s1
4.3 InChlKey
FNLXNTNKIRDGKM-CLOONOSVSA-N
4.4 Canonical SMILES
C[C@H]([C@@H](C1=CC=CC=C1)O)N(C)C(=O)CN=C(C2=CC=CC=C2)C3=CC=CC=C3
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
