3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
5.1295 3.3546 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -3.9022 -0.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -0.2734 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -2.4380 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 -1.7994 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 -0.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 -0.6205 0.4703 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 1.1875 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 0.4869 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 -1.6166 -0.2977 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1863 -1.8267 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 0.4630 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 0.6291 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 0.1639 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 2.1765 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 1.0892 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1064 -2.6723 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -0.7238 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2940 3.5128 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5430 2.4667 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4714 0.7201 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -5.0095 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9931 2.0051 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 -0.3359 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 2.2340 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6706 -0.1070 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1921 1.1781 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 -1.6693 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 -2.6791 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -2.0680 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 1.4528 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 -0.0609 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 1.0412 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 1.3335 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3834 2.2829 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 1.7858 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 0.3972 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 0.6581 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7845 4.2158 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 3.9575 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5947 2.8911 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2180 2.4027 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5661 1.3180 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 -5.9278 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 -4.9366 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 -5.0454 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 2.8369 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 -1.3583 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7597 3.2345 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3251 -0.9283 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2513 1.3564 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-1-(morpholine-4-carbonyl)-4-(phenylcarbamoyl)piperazine-2-carboxylate
4.2 InChl
InChI=1S/C18H24N4O5/c1-26-16(23)15-13-21(17(24)19-14-5-3-2-4-6-14)7-8-22(15)18(25)20-9-11-27-12-10-20/h2-6,15H,7-13H2,1H3,(H,19,24)/t15-/m1/s1
4.3 InChlKey
NEDLYZOQUWHAJE-OAHLLOKOSA-N
4.4 Canonical SMILES
COC(=O)[C@H]1CN(CCN1C(=O)N2CCOCC2)C(=O)NC3=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
