3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 98 0 1 0 0 0 0 0999 V2000
-3.7385 0.2597 0.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 -0.6930 3.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 2.9427 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -1.4206 1.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 -0.9010 -3.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 3.8199 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4521 -0.6151 -2.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 5.3927 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 3.1343 1.4696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 4.9430 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 -2.3607 -0.9826 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -1.8995 -3.2756 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -3.6781 -0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1938 -2.5231 -1.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 -1.2485 0.8933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 -4.0526 0.1339 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 -3.3492 0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -3.3306 -1.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8262 -1.1475 0.8735 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3140 -2.7598 -2.6484 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0354 -1.3593 1.7697 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5121 -1.5737 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 -1.4549 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 -0.7591 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 -0.5106 1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 0.5067 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -3.7845 -0.9048 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0492 -1.9371 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 -2.8509 2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7924 -2.3707 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6606 -1.3496 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 -0.4157 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 1.6591 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 0.7307 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 1.7649 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 0.9560 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9078 -0.6813 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 0.0702 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 2.7493 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 -0.0724 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7649 -1.5294 1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 2.3109 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1507 -2.8314 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2998 -1.2875 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 3.2193 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5910 -1.3094 3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7457 2.6763 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 4.6104 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 6.7852 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 7.5254 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 -4.2673 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9289 -1.7013 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -3.5780 -3.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -2.5817 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 -1.5176 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1727 -1.3639 -2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 -0.4566 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1500 -0.9016 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1967 0.3309 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 -1.1116 -3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 -4.5334 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4835 -4.5754 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1214 -3.0212 2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 -3.2246 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2488 -3.4624 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8390 -2.4266 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8385 -1.2099 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 -2.0951 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 -0.8247 3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7387 0.3959 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7484 -0.7754 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 0.6493 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 0.4500 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 3.1228 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 2.4104 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3633 -1.0835 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -4.9469 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 -4.1549 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0280 -0.8100 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8359 -3.4220 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4937 -1.1724 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5357 -2.3512 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -2.0838 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 -0.3320 3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 -1.4701 3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 4.5177 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3845 2.5960 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6788 -1.0215 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 7.1742 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 6.9183 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 7.1336 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 7.3875 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 8.5952 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 69 1 0 0 0 0
3 35 1 0 0 0 0
3 45 1 0 0 0 0
4 32 1 0 0 0 0
4 46 1 0 0 0 0
5 28 2 0 0 0 0
6 39 1 0 0 0 0
6 86 1 0 0 0 0
7 44 1 0 0 0 0
7 88 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 47 2 0 0 0 0
10 48 2 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
11 30 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 60 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
13 61 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 68 1 0 0 0 0
15 30 1 0 0 0 0
15 38 1 0 0 0 0
15 41 1 0 0 0 0
16 27 1 0 0 0 0
16 77 1 0 0 0 0
16 78 1 0 0 0 0
17 30 2 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
20 28 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 31 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 2 0 0 0 0
25 32 1 0 0 0 0
26 33 1 0 0 0 0
27 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
31 37 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
33 39 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 40 2 0 0 0 0
36 42 1 0 0 0 0
37 44 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 40 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
41 43 2 0 0 0 0
41 79 1 0 0 0 0
42 45 2 0 0 0 0
42 47 1 0 0 0 0
43 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
45 48 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
47 87 1 0 0 0 0
49 50 1 0 0 0 0
49 89 1 0 0 0 0
49 90 1 0 0 0 0
50 91 1 0 0 0 0
50 92 1 0 0 0 0
50 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S,5Z)-5-[2-[2-[(2R,4R,5S)-2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl]imidazol-1-yl]ethylidene]-2-[(2S)-2,6-dihydroxyhexan-2-yl]-6-formyl-9-(hydroxymethyl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
4.2 InChl
InChI=1S/C33H43N7O10/c1-4-48-30(45)27-19(14-42)17(7-10-39-11-9-35-32(39)40-16-36-23-28(40)37-31(34)38-29(23)44)22-25(47-3)18-13-21(33(2,46)8-5-6-12-41)49-24(18)20(15-43)26(22)50-27/h7,9,11,14,21,23,28,31,36-37,41,43,46H,4-6,8,10,12-13,15-16,34H2,1-3H3,(H,38,44)/b17-7+/t21-,23-,28+,31+,33-/m0/s1
4.3 InChlKey
ZFRPSLYJZOQDRH-JVRMHMAVSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(/C(=C\CN2C=CN=C2N3CN[C@H]4[C@@H]3N[C@H](NC4=O)N)/C5=C(C6=C(C(=C5O1)CO)O[C@@H](C6)[C@](C)(CCCCO)O)OC)C=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
