3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 0 0 0 0 0 0999 V2000
-0.3299 -2.1517 2.9148 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -1.0267 -2.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -2.3390 4.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 -2.9045 2.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 1.2106 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 2.0128 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 2.4595 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 4.4609 -2.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6489 -0.4682 2.7342 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 -0.4147 1.0976 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 0.8280 -0.9504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 -1.1845 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 0.0587 -1.7262 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 -3.3172 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -3.0191 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 -2.3955 -2.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 -3.1377 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 -4.7878 -2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 -3.1493 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9702 -2.6383 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -2.4896 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2095 -2.8798 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1174 -2.3689 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 0.0002 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3090 0.8138 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 1.2017 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 0.0316 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 2.5725 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0641 -0.3878 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7481 2.3744 -2.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 3.1733 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3935 3.2893 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 4.5423 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1848 3.2862 -3.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 4.6582 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 5.2846 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9676 -1.5582 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 -0.3531 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5091 -1.1698 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0998 1.8829 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 -2.5997 -3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -2.5307 -3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1785 -3.8228 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4768 -3.3560 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0928 -2.1124 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -5.4758 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 -5.0499 -2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -4.9869 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 -3.4511 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 -2.5264 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 -2.9796 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 -2.0581 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 -0.7931 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 0.1537 3.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6819 2.9120 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 1.4793 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 2.8131 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 5.0373 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 2.7958 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2564 3.5723 -4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0297 5.2358 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7843 6.3504 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5195 -2.2001 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0532 0.0034 -3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4939 -1.4847 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 1.1728 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 2.6627 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 1.3443 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 5.0184 -3.1142 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 9 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 53 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 40 1 0 0 0 0
8 34 1 0 0 0 0
8 69 1 0 0 0 0
9 24 1 0 0 0 0
9 54 1 0 0 0 0
10 24 1 0 0 0 0
10 27 2 0 0 0 0
11 26 2 0 0 0 0
11 27 1 0 0 0 0
12 29 2 0 0 0 0
12 37 1 0 0 0 0
13 29 1 0 0 0 0
13 38 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
30 34 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 36 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 36 2 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
37 39 2 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)
4.3 InChlKey
FAJQMBCLPZWTQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CO)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
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
