3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 0 0 0 0 0 0999 V2000
1.1157 -1.5081 0.9405 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 -5.2991 -1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9086 1.9147 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5008 -0.7233 0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 -0.1795 1.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 0.3748 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8119 -2.6215 -0.3910 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 -0.4375 -0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 1.4875 0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 1.8138 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7910 0.7525 1.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 1.1231 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 -0.7208 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2931 0.9954 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 -0.8805 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -0.0590 2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 -0.0452 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7587 0.9172 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5618 -0.7195 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 1.0286 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -1.2538 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9730 0.2205 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5026 0.6499 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 -3.2591 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -3.2384 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -4.7650 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0090 -4.7452 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2335 0.9337 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 0.8698 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 1.7151 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5045 0.3025 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9601 1.4763 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5853 2.7789 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0343 2.2964 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7750 0.9825 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 3.5870 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4945 0.5501 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9339 3.3619 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9673 0.3800 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0865 -1.1079 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2537 1.0512 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 1.5178 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 1.8563 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6154 -0.0646 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 -1.7065 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.3630 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 1.9823 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 -1.2427 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 -1.6304 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 0.8292 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 -0.9145 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 2.0420 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9889 -0.8176 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9180 0.2252 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 -3.0625 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 -2.8750 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 -2.8310 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6652 -3.0255 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -5.2562 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 -5.0110 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6041 -4.9898 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9907 -5.2220 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2130 1.9795 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2995 0.9200 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6297 2.9888 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6891 2.0472 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5589 4.4058 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9953 -0.2647 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7857 3.9883 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0399 2.1632 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1809 -1.3432 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9815 -1.4953 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2470 -1.6612 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6215 0.6515 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0167 0.8927 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1191 2.1311 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 18 2 0 0 0 0
4 31 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 21 2 0 0 0 0
8 29 1 0 0 0 0
9 23 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 70 1 0 0 0 0
11 37 2 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
22 28 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
32 37 1 0 0 0 0
33 36 2 0 0 0 0
33 65 1 0 0 0 0
34 38 2 0 0 0 0
35 39 2 0 0 0 0
35 66 1 0 0 0 0
36 38 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione
4.2 InChl
InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)
4.3 InChlKey
DLNUPKDFXMWRFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC(=O)CCC(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6)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
7. 相关靶点
8. 相关疾病
