3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
2.3577 -4.1181 -0.1459 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -3.1296 -0.4974 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7521 -0.2798 -0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 2.2568 1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2827 0.8632 0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -3.2766 0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 -5.2023 -1.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9990 0.9943 0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 1.2614 -0.3409 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -3.1003 -0.4741 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 3.6601 -0.5792 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2204 4.6566 -0.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 -4.7539 1.3814 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 3.3682 -0.5718 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 0.9695 1.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2337 0.1088 0.9259 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4284 1.0005 -0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7588 -0.9292 -0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1298 -2.1522 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 2.4890 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 0.2928 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 2.3025 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 0.9092 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 3.4473 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 0.2183 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 4.6875 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 -0.3643 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 -1.0577 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 -0.3610 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 -2.4442 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2011 -1.0508 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0320 -3.1341 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2220 -2.4373 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5125 1.5038 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8060 2.8015 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2959 0.4824 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 -0.3034 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 1.7834 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5642 -1.2382 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 -1.8522 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -2.6486 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 -0.7466 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7469 2.1388 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0385 0.2637 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 -3.5538 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5776 5.6716 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7799 -4.1218 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 -5.4146 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 2.4842 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 4.2228 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1376 -0.5220 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -4.2135 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1649 -2.9744 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5870 1.6844 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3576 0.7912 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 2.6332 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9281 3.5258 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 3.2365 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
8 29 1 0 0 0 0
8 34 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 19 1 0 0 0 0
10 45 1 0 0 0 0
11 20 1 0 0 0 0
11 26 2 0 0 0 0
12 24 2 0 0 0 0
12 26 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 24 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
25 27 3 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 35 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine
4.2 InChl
InChI=1S/C21H23FN6O6S/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32)/t15-,17-,18-,21-/m1/s1
4.3 InChlKey
TZTRUHFXPVXWRD-QTQZEZTPSA-N
4.4 Canonical SMILES
CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)C4C(C(C(O4)CNS(=O)(=O)N)O)O
4.5 lsomeric SMILES
CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)N)O)O
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
