3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-2.4671 6.5143 -0.9623 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 -0.5310 2.2849 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0965 -2.2985 1.2926 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3844 1.4820 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7747 2.0060 -1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 1.1360 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -1.2533 0.7814 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 -0.4414 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 -3.3773 -0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 -4.4055 -1.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 -3.3903 -1.2983 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 -0.8512 1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2394 0.4162 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0921 -2.3886 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 0.5148 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -2.3145 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 -0.7365 2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 -1.0931 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7549 1.8436 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8385 2.9585 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 2.7169 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 -0.5188 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2495 -0.6302 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 -3.3731 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 4.2414 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 3.7582 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 -0.8071 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 0.3260 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 -0.9223 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 -1.4345 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 -4.3443 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 5.2815 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 5.0406 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1800 -0.2508 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6420 0.8823 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5504 0.5940 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1098 -2.0186 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8859 -2.5310 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9139 -2.8229 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6155 0.8237 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8624 0.0916 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9584 2.1072 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3732 -1.7065 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 0.0502 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 -1.6766 3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 -0.5166 3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9935 4.4489 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 3.5781 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 -1.4636 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 0.5622 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4430 -0.3054 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -1.2208 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9143 -5.1864 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 5.8522 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 1.5453 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7803 -2.6356 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5150 -4.1795 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 -3.1577 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5618 -3.6766 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 0.1553 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5886 -0.8302 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -0.1653 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4280 0.7024 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0511 2.6177 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5890 1.9069 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4845 2.8078 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 34 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 36 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 18 2 0 0 0 0
9 14 2 0 0 0 0
9 31 1 0 0 0 0
10 24 1 0 0 0 0
10 31 2 0 0 0 0
11 24 1 0 0 0 0
11 56 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
25 32 2 0 0 0 0
25 47 1 0 0 0 0
26 33 2 0 0 0 0
26 48 1 0 0 0 0
27 34 1 0 0 0 0
27 49 1 0 0 0 0
28 35 2 0 0 0 0
28 50 1 0 0 0 0
29 37 1 0 0 0 0
29 51 1 0 0 0 0
30 38 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 55 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 58 1 0 0 0 0
39 59 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 60 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
4.2 InChl
InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1
4.3 InChlKey
IUVCFHHAEHNCFT-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)C4=C(C(=O)C5=C(O4)C=CC(=C5)F)C6=CC(=CC=C6)F)F
4.5 lsomeric SMILES
C[C@@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N
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
