3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
0.0716 -0.1902 2.9905 I 0 0 0 0 0 0 0 0 0 0 0 0
2.2909 0.6376 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3252 0.5822 -0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3438 2.6401 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4162 2.5946 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 0.7914 -0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 -0.9346 -1.9582 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 -3.0141 1.9235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 -3.8701 0.8778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -3.3985 -1.5072 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5864 1.2235 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 1.1471 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 1.7105 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6234 0.1417 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7291 2.3857 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6479 0.0562 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7730 2.3239 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7896 1.6074 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 1.4630 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 1.4220 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.6004 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 -1.6952 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -3.0615 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0646 -1.6895 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 -2.2727 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 1.9137 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 0.9512 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1779 2.6372 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 0.5151 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4911 -0.7149 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -0.2431 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7825 2.6731 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2036 3.2978 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 2.1064 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 0.4132 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -0.3088 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -0.8101 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 2.5883 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 2.0730 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2805 3.2432 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 0.8401 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 1.7953 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 2.5348 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 -3.4042 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 -2.4678 -3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 21 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
9 23 2 0 0 0 0
10 23 1 0 0 0 0
10 25 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
4.2 InChl
InChI=1S/C15H20IN5O4/c1-14(2,3)24-12(22)21(13(23)25-15(4,5)6)11-8-9(16)19-20-10(8)17-7-18-11/h7H,1-6H3,(H,17,18,19,20)
4.3 InChlKey
QGYLHBIKQBTBNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C1=NC=NC2=NNC(=C21)I)C(=O)OC(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
