3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
3.9332 -1.6881 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 0.5120 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5923 1.3176 0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 -2.8059 0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 1.6465 0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 2.8481 -0.8480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 -2.0718 -0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -3.8254 -1.3291 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 -0.5313 1.1281 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6439 -0.6443 1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6315 -1.8700 1.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0777 0.6960 1.7761 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7034 -2.2901 2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8887 1.0975 2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -2.9053 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 1.8851 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -2.1958 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6484 3.2844 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 -3.8955 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5951 -3.0984 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 -1.3035 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 2.4202 -2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -1.8218 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 0.0772 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 -0.9596 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5548 0.9396 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8210 0.4211 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9003 1.6944 -3.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9319 1.3157 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 1.7500 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 1.7434 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7941 2.6122 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2837 2.6056 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0746 3.0399 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -0.2465 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1165 -0.9196 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 -1.8178 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9851 0.6304 2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -1.9003 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -3.3735 2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 0.6823 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 2.1796 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 -3.3934 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 2.1195 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 3.2490 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5308 3.2560 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 4.3213 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -4.6340 -2.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -3.1875 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 2.3955 -3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 -2.8949 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 0.4998 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9962 -1.3802 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 2.0133 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7496 1.6879 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9587 1.0907 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5182 1.4263 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 1.4144 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4099 2.9505 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5023 2.9387 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9087 3.7112 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 15 1 0 0 0 0
7 17 2 0 0 0 0
8 15 2 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 13 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 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 28 2 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-prop-2-enylurea
4.2 InChl
InChI=1S/C26H27N5O3/c1-2-13-28-26(32)31-22-16-34-23-21(15-33-24(22)23)30-25-27-14-12-20(29-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h2-12,14,21-24H,1,13,15-16H2,(H,27,29,30)(H2,28,31,32)/t21-,22-,23+,24+/m0/s1
4.3 InChlKey
FZWHFFNQCPORPA-CJRSTVEYSA-N
4.4 Canonical SMILES
C=CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC3=NC=CC(=N3)C4=CC=C(C=C4)C5=CC=CC=C5
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
