3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-2.1545 3.0340 -0.1584 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 -2.7144 -0.0188 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 3.5909 -1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 3.7470 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 2.6015 -0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0290 1.3200 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 1.6195 0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9566 -0.2259 0.2594 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 1.7189 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 2.1091 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 1.6957 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 2.0962 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 0.7851 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 1.4331 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6696 -2.4329 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0483 -1.0797 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -0.6033 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 0.7439 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 0.8921 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 -0.5213 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -0.3731 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 -3.5146 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0482 -2.4684 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 -2.9546 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -1.7200 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 -1.0221 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -2.9213 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -1.6187 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6134 1.0727 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 -4.2892 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 2.0938 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 0.7018 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 1.0975 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3158 2.7650 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 0.9896 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 2.6851 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 3.1208 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 1.6610 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 1.1592 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 1.4244 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -1.0498 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 -0.7600 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 -4.5142 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -3.3215 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 -3.5394 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -2.2478 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 -3.4547 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7350 -1.7294 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4081 -3.9518 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -3.0379 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6460 -2.2967 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 -0.9810 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 -1.2247 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -2.5918 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 1.7714 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 -4.5528 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 -4.3548 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -5.0503 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 13 1 0 0 0 0
7 29 2 0 0 0 0
8 26 2 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 30 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
4.2 InChl
InChI=1S/C22H28N4O2S2/c1-15-16(2)29-21-19(15)20(23-14-24-21)25-10-12-26(13-11-25)30(27,28)18-8-6-17(7-9-18)22(3,4)5/h6-9,14H,10-13H2,1-5H3
4.3 InChlKey
VDTGYRUIQQDQTL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=NC=NC(=C12)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)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
