3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-2.7264 2.2910 -2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 -3.7559 -0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 2.4385 -0.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 1.9798 0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 0.2009 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5333 1.0743 1.2177 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -2.1165 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -1.1054 1.1326 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5001 -2.1928 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9028 2.1082 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 3.3140 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 1.6803 -2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 2.6218 -2.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 3.0482 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 1.4188 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1958 1.4917 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2369 0.9778 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -0.7592 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9709 -0.3815 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2873 2.2867 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9923 -0.2026 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 -2.7749 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7539 2.8953 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 -2.1586 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 -4.0419 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -2.8094 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 -4.6925 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2131 -4.0763 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -2.6848 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 -1.7902 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 -0.1572 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8953 1.5766 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 -0.4608 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0150 1.0134 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6974 0.4060 2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0541 1.8803 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7515 -1.0463 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0063 2.5034 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 1.2879 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 4.1987 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0641 3.5599 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 0.7753 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 2.4608 -2.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 3.4627 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 2.2710 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 3.9443 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 1.1715 -3.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 0.5349 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 3.4086 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 2.0244 -3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1469 2.0508 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6489 2.9885 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9997 -0.4140 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 -2.7479 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3823 2.1928 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3386 3.8008 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9071 3.1662 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 -1.1886 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 -4.5325 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 -5.6790 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0820 -4.6411 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4548 -1.2692 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3450 0.1594 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1968 2.7903 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5165 -1.3692 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3667 1.2644 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6574 3.2420 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3832 3.0317 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8521 1.9572 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 50 1 0 0 0 0
2 29 2 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
3 49 1 0 0 0 0
4 16 1 0 0 0 0
4 17 2 0 0 0 0
5 16 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
7 54 1 0 0 0 0
8 19 1 0 0 0 0
8 21 2 0 0 0 0
9 26 1 0 0 0 0
9 29 1 0 0 0 0
9 62 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
30 37 3 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
31 37 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
32 38 1 0 0 0 0
33 35 1 0 0 0 0
33 65 1 0 0 0 0
34 36 2 0 0 0 0
34 66 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
4.2 InChl
InChI=1S/C29H31N7O2/c1-3-36-18-30-26-27(34-29(35-28(26)36)33-21-12-14-24(37)15-13-21)32-23-6-4-5-22(17-23)31-25(38)16-11-20-9-7-19(2)8-10-20/h4-10,17-18,21,24,37H,3,12-15H2,1-2H3,(H,31,38)(H2,32,33,34,35)
4.3 InChlKey
QPFYQTIUHLNNSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=NC2=C(N=C(N=C21)NC3CCC(CC3)O)NC4=CC(=CC=C4)NC(=O)C#CC5=CC=C(C=C5)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 苦树皮 |
Indian Quassiawood Bark |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
7. 相关靶点
8. 相关疾病
