3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 69 0 1 0 0 0 0 0999 V2000
-5.6901 0.5413 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1592 -1.3708 -2.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4133 -0.0839 2.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5889 -2.0903 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -4.2753 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -3.0035 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 4.0314 0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4184 0.7330 -1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -0.7972 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 1.5538 -1.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6249 2.1679 0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 0.6057 1.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 1.3886 2.0718 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8160 0.2076 -1.3309 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2818 -1.6180 -1.0373 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8692 -1.3093 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5318 -0.5915 0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1578 -1.1056 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 -1.0892 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 0.8865 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 -0.7711 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2827 -0.1222 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 -2.3716 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 0.6372 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5556 1.1468 -2.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5569 1.2917 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 1.6635 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 1.3966 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2480 -1.9883 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 -2.1692 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 -3.2870 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -3.5794 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6561 1.6490 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 3.0173 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2806 1.0378 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7886 -3.5126 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6616 3.3761 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6261 2.3916 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 0.8905 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 4.5218 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1918 0.7174 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4194 -2.6561 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -1.7891 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -1.6227 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5649 -0.2264 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0983 -1.3697 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7589 -1.9819 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0663 -1.5263 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 1.1273 -3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -0.4664 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 -4.5717 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 0.3120 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1690 -0.4351 3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 -3.7864 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1876 -3.7767 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9497 4.4230 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6554 2.6763 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 0.6929 3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5104 -2.4785 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 3.7084 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 5.1869 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 5.0950 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 48 1 0 0 0 0
3 18 1 0 0 0 0
3 53 1 0 0 0 0
4 29 1 0 0 0 0
4 36 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 30 1 0 0 0 0
6 59 1 0 0 0 0
7 34 1 0 0 0 0
7 40 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 22 1 0 0 0 0
9 30 1 0 0 0 0
9 50 1 0 0 0 0
10 25 2 0 0 0 0
10 28 1 0 0 0 0
11 26 2 3 0 0 0
11 33 1 0 0 0 0
12 20 2 0 0 0 0
12 39 1 0 0 0 0
13 33 1 0 0 0 0
13 39 2 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 28 1 0 0 0 0
21 24 1 0 0 0 0
21 29 2 0 0 0 0
22 26 1 0 0 0 0
23 30 2 0 0 0 0
23 32 1 0 0 0 0
24 27 2 0 0 0 0
24 35 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
27 34 1 0 0 0 0
28 33 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 51 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 52 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
37 38 1 0 0 0 0
37 56 1 0 0 0 0
38 57 1 0 0 0 0
39 58 1 0 0 0 0
40 60 1 0 0 0 0
40 61 1 0 0 0 0
40 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]imino-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-9-ol
4.2 InChl
InChI=1S/C27H22N6O7/c1-37-14-4-2-3-11-18(14)21(22-19-12(27(36)32-22)5-15-24(20(11)19)39-10-38-15)31-25-23-26(29-8-28-25)33(9-30-23)17-6-13(35)16(7-34)40-17/h2-5,8-9,13,16-17,32,34-36H,6-7,10H2,1H3/t13-,16+,17+/m0/s1
4.3 InChlKey
UJUDOVXXLPFCGM-IAOVAPTHSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=NC3=C4C(=NC=N3)N(C=N4)[C@H]5C[C@@H]([C@H](O5)CO)O)C6=C7C2=C8C(=CC7=C(N6)O)OCO8
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
