3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 90 0 1 0 0 0 0 0999 V2000
0.4631 2.2504 -0.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 0.3247 -0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 4.7553 0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -2.7299 4.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5703 1.6159 -0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2219 1.3052 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 2.0429 -0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 0.2030 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 3.7370 -0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7477 2.7264 -0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 0.3612 -0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 2.4709 -0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4210 3.3987 1.0526 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0373 3.1301 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 2.8760 -0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2567 1.1183 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 -0.7395 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0830 2.4712 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 0.6739 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 -1.2805 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7982 -0.0996 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -1.7681 -1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 1.3156 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 -2.2493 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 1.0648 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -0.7987 1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8747 -0.6876 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1049 -1.5812 -2.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 -2.8848 -1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2289 1.4751 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8772 3.7642 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -2.7363 2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2570 1.6411 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 -1.2857 3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1424 -0.1111 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8859 -2.5109 -3.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -3.8143 -2.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -2.2544 3.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3335 1.0532 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 -3.6274 -3.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4694 0.3372 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0832 -1.0166 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 -2.1937 5.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6261 0.9629 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3467 -1.2044 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3957 -2.0992 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9227 -2.4748 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9718 -3.3695 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2353 -3.5573 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3936 2.9291 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 3.2493 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5533 3.9598 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 2.2366 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 3.8172 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 1.3547 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 0.6400 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 4.8974 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9162 0.0708 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 -2.6321 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 1.5369 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5035 -0.0036 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7840 -1.6253 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 -0.7349 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7926 -3.0641 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3274 4.7510 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 -3.4875 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4015 2.5445 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 -0.8590 4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9367 -0.6263 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 -2.3674 -4.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 -4.6858 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 -4.3521 -4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5712 -0.5230 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0147 -2.4258 5.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 -1.1208 5.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5922 -2.6858 6.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4465 0.9562 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8125 -0.0412 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5367 1.5470 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8964 -0.3752 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4272 -1.9940 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9060 -2.6215 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4406 -4.2114 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6843 -4.5461 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 57 1 0 0 0 0
4 38 1 0 0 0 0
4 43 1 0 0 0 0
5 39 1 0 0 0 0
5 44 1 0 0 0 0
6 41 2 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 19 2 0 0 0 0
8 23 1 0 0 0 0
9 18 2 0 0 0 0
9 31 1 0 0 0 0
10 30 1 0 0 0 0
10 31 2 0 0 0 0
11 30 1 0 0 0 0
11 41 1 0 0 0 0
11 73 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 51 1 0 0 0 0
14 15 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 58 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 30 2 0 0 0 0
24 32 1 0 0 0 0
24 59 1 0 0 0 0
25 33 1 0 0 0 0
25 60 1 0 0 0 0
26 34 2 0 0 0 0
26 61 1 0 0 0 0
27 35 2 0 0 0 0
27 62 1 0 0 0 0
28 36 1 0 0 0 0
28 63 1 0 0 0 0
29 37 2 0 0 0 0
29 64 1 0 0 0 0
31 65 1 0 0 0 0
32 38 2 0 0 0 0
32 66 1 0 0 0 0
33 39 2 0 0 0 0
33 67 1 0 0 0 0
34 38 1 0 0 0 0
34 68 1 0 0 0 0
35 39 1 0 0 0 0
35 69 1 0 0 0 0
36 40 2 0 0 0 0
36 70 1 0 0 0 0
37 40 1 0 0 0 0
37 71 1 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
42 45 2 0 0 0 0
42 46 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
45 47 1 0 0 0 0
45 80 1 0 0 0 0
46 48 2 0 0 0 0
46 81 1 0 0 0 0
47 49 2 0 0 0 0
47 82 1 0 0 0 0
48 49 1 0 0 0 0
48 83 1 0 0 0 0
49 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
4.2 InChl
InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1
4.3 InChlKey
LPICNYATEWGYHI-WIHCDAFUSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)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
