3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-3.0671 -0.0299 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6951 -1.0618 -0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 0.1944 2.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 -2.5343 -2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 1.9868 -0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 0.7523 1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 -0.2384 -1.5733 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 0.1422 2.7515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 -1.7302 -0.4384 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 0.6263 -1.7105 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3960 -0.5049 -0.8938 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8646 -0.2243 -1.2373 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3396 1.3543 0.6499 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2588 1.2248 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 1.6555 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4242 0.0429 -1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 1.6693 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 1.3571 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 2.2096 2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5952 -1.6047 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1857 0.9011 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 1.4305 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 1.6611 2.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -2.9065 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 1.4992 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 -2.8530 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 1.0672 -2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 -4.1198 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0983 2.7918 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 -4.0129 1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 1.9280 -2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 -5.2797 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 3.6527 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 0.9587 1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4047 -5.2261 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 3.2207 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 -1.5934 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0681 -0.4861 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 1.9714 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 1.3518 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7937 1.8825 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0218 2.7238 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 1.1117 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 1.1149 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6176 -0.4540 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 1.0811 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 2.7266 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 -0.9048 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 3.2374 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 -0.8881 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -0.2979 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3793 2.6897 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 1.5157 3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 -1.9160 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 0.0618 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -4.2412 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 3.1955 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 -3.9712 2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5807 1.5913 -2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -6.2247 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 4.6580 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 0.2638 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 0.7555 2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 1.9806 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 -6.1291 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 3.8903 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 48 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 34 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 18 2 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
9 50 1 0 0 0 0
10 21 1 0 0 0 0
10 25 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 0 0 0 0
19 49 1 0 0 0 0
22 23 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 56 1 0 0 0 0
29 33 2 0 0 0 0
29 57 1 0 0 0 0
30 35 2 0 0 0 0
30 58 1 0 0 0 0
31 36 2 0 0 0 0
31 59 1 0 0 0 0
32 35 1 0 0 0 0
32 60 1 0 0 0 0
33 36 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2R,3S,6S)-3-hydroxy-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-3-phenyl-1-(phenylcarbamoyl)urea
4.2 InChl
InChI=1S/C26H30N4O6/c1-34-17-22-15-20(29-36-22)14-21-12-13-23(31)24(35-21)16-30(25(32)27-18-8-4-2-5-9-18)26(33)28-19-10-6-3-7-11-19/h2-11,15,21,23-24,31H,12-14,16-17H2,1H3,(H,27,32)(H,28,33)/t21-,23-,24+/m0/s1
4.3 InChlKey
IVNUXRZROXYGEK-OEMFJLHTSA-N
4.4 Canonical SMILES
COCC1=CC(=NO1)C[C@@H]2CC[C@@H]([C@H](O2)CN(C(=O)NC3=CC=CC=C3)C(=O)NC4=CC=CC=C4)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
