3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
3.4861 -2.3058 1.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2096 -0.6497 -2.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8198 -2.1397 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 -2.2708 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 -0.6844 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 -0.1168 -0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5962 -0.4390 0.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7750 -1.1197 -0.9796 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1713 -0.9225 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 0.1537 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6701 -1.7821 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -0.8539 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8809 -2.5105 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1110 1.1849 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4985 1.2567 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8219 0.4567 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -1.9189 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7450 0.6071 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3284 2.5853 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1948 0.2551 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4726 1.3782 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5435 0.7022 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9537 -1.6735 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4313 -0.3629 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8894 2.4892 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8231 1.0485 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4467 -0.6381 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7660 1.3118 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 -0.4743 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1694 -1.1787 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4887 0.7710 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6050 3.5135 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5386 2.0727 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8293 -1.0505 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9295 3.3052 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 0.6485 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 -2.1993 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 -0.7944 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -0.3696 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.6012 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4161 -0.4717 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 -3.5846 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -2.2222 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 1.3029 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -2.9448 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 0.2641 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1683 2.5455 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6564 3.3400 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3530 2.9429 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2256 -0.7254 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9945 0.0886 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1960 0.6923 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7448 2.0326 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4842 0.4271 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4648 1.8294 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 1.7286 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5760 -2.5499 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8589 2.6662 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3148 0.0972 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1895 -1.2075 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9468 2.2785 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 0.8706 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9561 -2.1479 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 1.3376 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1309 4.4733 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5704 1.9112 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4867 4.1028 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 46 1 0 0 0 0
3 11 2 0 0 0 0
4 34 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
6 62 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 15 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 25 2 0 0 0 0
15 26 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
17 23 2 0 0 0 0
17 45 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
25 32 1 0 0 0 0
25 58 1 0 0 0 0
26 33 2 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
32 35 2 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(R)-[(3R)-4-benzyl-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]-4-tert-butylbenzamide
4.2 InChl
InChI=1S/C29H32N2O4/c1-29(2,3)23-13-9-22(10-14-23)28(34)30-24-15-11-21(12-16-24)27(33)25-18-35-19-26(32)31(25)17-20-7-5-4-6-8-20/h4-16,25,27,33H,17-19H2,1-3H3,(H,30,34)/t25-,27-/m1/s1
4.3 InChlKey
XPXUYPAUFXMPJK-XNMGPUDCSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)[C@H]([C@H]3COCC(=O)N3CC4=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
