3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 74 0 1 0 0 0 0 0999 V2000
-0.4195 2.6111 -0.4549 P 0 0 2 0 0 0 0 0 0 0 0 0
0.4200 -2.6120 -0.4547 P 0 0 2 0 0 0 0 0 0 0 0 0
-3.7996 -0.1887 -1.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7997 0.1879 -1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 2.0077 -0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 -2.0083 -0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 1.5201 -1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 -1.5213 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6616 1.5044 1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 -1.5036 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 2.4119 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0617 -2.4131 1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 4.0216 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -4.0225 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.2311 -0.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6920 0.2312 -0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1420 -1.9126 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1417 1.9130 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0782 1.6139 0.5598 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0782 -1.6133 0.5607 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3079 0.8486 1.1915 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3077 -0.8474 1.1922 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.9652 -1.4482 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9648 1.4495 1.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 0.6331 -0.1136 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1283 -0.6335 -0.1140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3742 -0.1538 -1.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3743 0.1528 -1.4047 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4387 0.4654 0.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4384 -0.4651 0.6280 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4465 0.4663 -0.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4466 -0.4664 -0.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8437 1.5812 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -1.5823 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8472 0.3229 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8471 -0.3224 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9209 -1.5760 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9206 1.5761 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7321 -0.7353 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7319 0.7360 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0042 -0.4360 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0040 0.4370 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3403 1.7800 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3402 -1.7790 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 0.2773 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -0.2777 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 0.3588 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -0.3602 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -0.4949 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 0.4955 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7149 1.4820 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 -1.4822 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 2.1147 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 2.1440 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -2.1160 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -2.1444 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 1.5050 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -1.5027 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -2.2626 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 2.2625 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 3.0399 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 -2.8219 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6179 2.7973 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6180 -2.7961 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7411 -2.4076 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8827 -1.2055 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8823 1.2070 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 2.4086 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 14 2 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
9 29 1 0 0 0 0
9 57 1 0 0 0 0
10 30 1 0 0 0 0
10 58 1 0 0 0 0
11 61 1 0 0 0 0
12 62 1 0 0 0 0
15 31 1 0 0 0 0
15 35 1 0 0 0 0
15 37 1 0 0 0 0
16 32 1 0 0 0 0
16 36 1 0 0 0 0
16 38 1 0 0 0 0
17 37 2 0 0 0 0
17 39 1 0 0 0 0
18 38 2 0 0 0 0
18 40 1 0 0 0 0
19 35 2 0 0 0 0
19 43 1 0 0 0 0
20 36 2 0 0 0 0
20 44 1 0 0 0 0
21 41 1 0 0 0 0
21 43 2 0 0 0 0
22 42 1 0 0 0 0
22 44 2 0 0 0 0
23 41 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 42 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 34 1 0 0 0 0
27 47 1 0 0 0 0
28 33 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 59 1 0 0 0 0
38 60 1 0 0 0 0
39 41 2 0 0 0 0
40 42 2 0 0 0 0
43 63 1 0 0 0 0
44 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,8R,9R,10S,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
4.2 InChl
InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
4.3 InChlKey
PDXMFTWFFKBFIN-XPWFQUROSA-N
4.4 Canonical SMILES
C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O
4.5 lsomeric SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O
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
