3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-5.0374 -2.9116 0.2466 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 -1.3052 0.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -2.2590 -1.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2955 -3.9569 -0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4361 -2.1996 1.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3836 0.2822 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 2.1463 -0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9530 0.0130 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6089 1.2553 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 3.6924 -0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 0.4433 0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 4.8967 -0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 -1.7606 -1.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7308 -1.1367 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9574 -2.8494 -0.9915 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8495 -2.1283 0.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6576 -3.0179 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 1.3240 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 0.8307 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 2.4681 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 3.6862 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 2.4943 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 -0.5046 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5713 -0.2252 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5043 -1.2497 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 1.1040 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8641 -0.9391 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 1.4145 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2757 0.3931 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 -1.0327 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 -1.6582 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 -3.2054 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 -1.4339 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3233 -3.6839 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 -3.6199 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -2.7421 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9541 -4.6622 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0436 -1.6830 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8235 -0.9950 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 2.5368 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 4.8945 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 5.7689 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 -1.5577 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2562 1.9238 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6160 -1.7233 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6482 2.4516 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3344 0.6351 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 19 2 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 39 1 0 0 0 0
9 18 2 0 0 0 0
9 22 1 0 0 0 0
10 21 1 0 0 0 0
10 22 2 0 0 0 0
11 23 2 0 0 0 0
12 21 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 29 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S)-2-[6-amino-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C17H18ClN7O4/c18-9-4-2-1-3-8(9)5-22-24-17-23-11-14(19)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H,23,24)(H2,19,20,21)/b22-5-/t10-,12+,13+,16+/m0/s1
4.3 InChlKey
USIVRAOGSAJTAX-OORFAAJJSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)/C=N\NC2=NC3=C(N=CN=C3N2[C@H]4[C@@H]([C@@H]([C@@H](O4)CO)O)O)N)Cl
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
