3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
2.7479 -3.1509 1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 -0.6427 2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9342 -0.3431 1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3587 -3.4175 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7323 0.3270 1.2870 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 1.6607 0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 -2.2075 -0.5850 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -3.7822 -2.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 -1.4893 1.0835 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6897 -1.8752 1.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4890 -2.8015 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2897 -0.8013 2.0699 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4129 -3.6237 2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1232 -0.4256 2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -3.1236 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0488 0.4760 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 -1.9429 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 2.1718 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 -3.4692 -3.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 -2.5486 -2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -0.9614 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2907 3.3819 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 1.4652 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 -1.3085 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 0.3341 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4373 3.8857 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6913 1.9691 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 -0.3603 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0347 1.2825 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3821 0.9353 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6376 3.1794 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3533 1.9189 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 2.7256 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 2.0611 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9261 3.6744 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5874 3.0101 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2248 3.8165 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 -0.9168 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1763 -1.9870 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 -2.7156 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1317 -1.1652 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1920 -3.4584 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 -4.7000 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -1.0825 3.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 0.6114 3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 -4.0659 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0426 1.0129 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 2.2311 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -3.9958 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 -2.3263 -3.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 3.9423 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6653 0.5232 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 -2.3143 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 0.6240 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3956 4.8279 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6267 1.4200 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 -0.6478 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 2.2880 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5304 3.5717 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7692 2.6279 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1641 1.4407 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4222 4.3025 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8200 3.1210 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9534 4.5552 1.3471 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 46 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 48 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 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
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
25 29 2 0 0 0 0
25 54 1 0 0 0 0
26 31 2 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
31 59 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 60 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 37 2 0 0 0 0
35 62 1 0 0 0 0
36 37 1 0 0 0 0
36 63 1 0 0 0 0
37 64 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-phenylurea
4.2 InChl
InChI=1S/C29H27N5O3/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/h1-16,24-27H,17-18H2,(H,30,32,33)(H2,31,34,35)/t24-,25-,26+,27+/m0/s1
4.3 InChlKey
NUPSWQPCQLDAAJ-GWMMUDDPSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)NC(=O)NC3=CC=CC=C3)NC4=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
