3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-1.3923 -0.9309 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9279 -3.6349 -1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9799 0.3890 -1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1531 -0.3502 -0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -3.8512 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 1.3205 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 -2.5060 0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -4.3138 1.9562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -2.4328 -0.8040 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4871 -1.9125 -0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7016 -1.3429 -1.4914 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6514 -3.1237 -1.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6829 -0.7617 -2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 -3.9431 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5842 2.2650 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1940 3.5887 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0684 2.4877 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2738 0.4485 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 4.3941 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0735 3.2950 2.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 4.6124 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -3.5434 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -2.2340 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 -3.9863 2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 -2.9467 2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 -1.1220 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -1.3191 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8350 0.1499 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 -0.2447 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 1.2244 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9821 1.0272 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8054 2.1418 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4719 2.9108 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9333 2.4473 -1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2660 3.9852 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7274 3.5217 -2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3938 4.2907 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 -2.6908 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -1.4147 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 -1.7261 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -2.8897 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6745 -1.3189 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8396 0.2971 -2.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 -5.0236 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5069 -3.6502 -3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5960 -0.1790 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 -4.5972 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4105 1.8269 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7677 3.4088 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0986 4.1923 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0247 3.0257 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2577 1.5257 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 3.8731 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 5.3637 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5070 3.4998 3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 2.7078 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 1.3368 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5907 5.2647 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9453 5.1318 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -4.6025 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7006 -2.7180 3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 -2.3034 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 0.3236 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5940 -0.4159 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1774 2.2094 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3832 2.6864 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 1.8581 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7849 4.5840 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8271 3.7597 -3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0121 5.1273 -1.4612 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 18 2 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
5 47 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 57 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 22 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 30 2 0 0 0 0
28 63 1 0 0 0 0
29 31 2 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 37 2 0 0 0 0
35 68 1 0 0 0 0
36 37 1 0 0 0 0
36 69 1 0 0 0 0
37 70 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-cyclohexylurea
4.2 InChl
InChI=1S/C29H33N5O3/c35-29(31-22-9-5-2-6-10-22)34-25-18-37-26-24(17-36-27(25)26)33-28-30-16-15-23(32-28)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1,3-4,7-8,11-16,22,24-27H,2,5-6,9-10,17-18H2,(H,30,32,33)(H2,31,34,35)/t24-,25-,26+,27+/m0/s1
4.3 InChlKey
JZSWPBHALXLKDM-GWMMUDDPSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC4=NC=CC(=N4)C5=CC=C(C=C5)C6=CC=CC=C6
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
