3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
-0.8915 -2.3909 -0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 2.3352 -3.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 1.2149 -0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2345 1.2190 2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 -0.6114 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 -0.7226 0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0694 2.3164 1.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6743 -4.4396 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -3.1970 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -4.7719 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 -3.3598 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 -4.2539 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 -2.7205 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 -4.5270 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -2.9995 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7654 0.6691 -1.7692 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1794 -3.8962 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 1.3158 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 0.5765 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 1.1506 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 0.4528 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 0.9314 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9826 0.9266 2.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 -1.1787 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0134 0.7356 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 2.3272 2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 1.2099 1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8382 -0.3584 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9797 1.2936 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 0.1950 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 2.4866 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 1.7337 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 0.4569 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 2.7485 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6293 -0.8945 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7708 0.7577 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5956 -0.3364 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 2.0055 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 2.4448 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 1.8281 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0444 2.7070 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8862 2.0901 -2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0423 2.5296 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -5.2789 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7426 -4.2926 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0902 -3.1996 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 -2.2773 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 -4.2272 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -5.8468 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 -2.0198 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 -5.2106 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 -0.4161 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 -4.1017 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0858 2.4041 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6900 1.1728 -2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 2.1291 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7410 0.5056 -3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 0.5010 -3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 1.5233 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 -0.1257 3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7853 3.1053 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8715 -0.8037 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3430 2.1469 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -0.8049 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 3.2929 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 2.4625 -4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 -0.3445 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 3.7499 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2710 -1.7467 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7448 1.1922 2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2114 -0.7538 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9091 2.5883 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 1.4858 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9446 3.0490 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8848 1.9518 -3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9407 2.7336 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 66 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
3 56 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 19 1 0 0 0 0
5 24 2 0 0 0 0
6 21 2 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 11 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 50 1 0 0 0 0
14 17 2 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
18 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 61 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 35 1 0 0 0 0
28 62 1 0 0 0 0
29 36 2 0 0 0 0
29 63 1 0 0 0 0
30 33 1 0 0 0 0
30 64 1 0 0 0 0
31 34 2 0 0 0 0
31 65 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
32 38 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
35 37 2 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 72 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 43 1 0 0 0 0
42 75 1 0 0 0 0
43 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-3-phenylpropan-1-ol
4.2 InChl
InChI=1S/C36H33N5O2/c42-23-31(20-25-8-3-1-4-9-25)38-34-33-35(40-36(39-34)43-32-19-18-28-12-7-13-30(28)21-32)41(24-37-33)22-26-14-16-29(17-15-26)27-10-5-2-6-11-27/h1-6,8-11,14-19,21,24,31,42H,7,12-13,20,22-23H2,(H,38,39,40)/t31-/m0/s1
4.3 InChlKey
DOKZLKDGUQWMSX-HKBQPEDESA-N
4.4 Canonical SMILES
C1CC2=C(C1)C=C(C=C2)OC3=NC(=C4C(=N3)N(C=N4)CC5=CC=C(C=C5)C6=CC=CC=C6)NC(CC7=CC=CC=C7)CO
4.5 lsomeric SMILES
C1CC2=C(C1)C=C(C=C2)OC3=NC(=C4C(=N3)N(C=N4)CC5=CC=C(C=C5)C6=CC=CC=C6)N[C@@H](CC7=CC=CC=C7)CO
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
