3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 82 0 1 0 0 0 0 0999 V2000
7.4495 -3.8156 0.8125 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -2.2640 0.7602 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0803 -1.0773 -3.7875 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 -1.4035 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0782 -1.3226 3.8588 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6792 -1.2330 -0.3610 N 0 0 1 0 0 0 0 0 0 0 0 0
2.6220 5.2663 -0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 2.9009 0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 0.7339 0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 -1.2003 0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 1.2630 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 -1.8661 -0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5130 -2.5793 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0946 -2.8269 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5621 -1.4714 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2019 -1.8382 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0112 -2.7100 1.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9641 -2.2839 -2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 -0.7770 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 5.0254 0.8843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3788 4.9755 -1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9129 5.7759 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 5.7408 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0769 3.5175 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 3.4617 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 1.4995 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 -0.5867 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2296 0.9859 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3415 -0.4062 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3847 1.7688 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -0.9364 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 -0.0805 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0440 -0.5927 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9202 -0.9491 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -0.7181 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -1.4395 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 -0.8294 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6996 -1.2004 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5829 -1.5592 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0849 -1.7959 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 -1.1882 -2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6964 -1.6706 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 -0.3478 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 0.0548 -2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0148 -3.5535 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -1.9659 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -2.8858 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 -3.8454 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4771 -0.6120 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6154 -1.5743 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8350 -2.7122 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7887 -1.1159 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3085 -2.7960 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1846 -3.0404 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4768 -1.4327 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 -0.1987 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 -0.0891 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 5.4292 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4159 5.3387 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 5.3258 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 6.8172 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 5.2721 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 6.7657 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 3.0582 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 3.3445 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8615 2.9813 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 3.2582 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 6.2548 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3601 2.8520 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 -0.4432 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5720 -1.9356 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0802 -2.1753 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3837 -1.9497 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9854 -1.6715 3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 0.4110 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 31 1 0 0 0 0
3 41 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 38 1 0 0 0 0
5 74 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 68 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 26 2 0 0 0 0
9 27 1 0 0 0 0
10 27 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 32 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
21 59 1 0 0 0 0
22 23 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 70 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 41 2 0 0 0 0
37 43 1 0 0 0 0
38 39 1 0 0 0 0
39 71 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
42 73 1 0 0 0 0
43 44 3 0 0 0 0
44 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
4.2 InChl
InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m1/s1
4.3 InChlKey
SCLLZBIBSFTLIN-IFMUVJFISA-N
4.4 Canonical SMILES
C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)O)F
4.5 lsomeric SMILES
C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O)F
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
