3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-1.1571 5.6570 0.1785 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 0.9212 -1.8912 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 6.6926 0.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 4.8521 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 2.3893 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 1.8079 -0.2621 N 0 0 2 0 0 0 0 0 0 0 0 0
4.3004 -1.1384 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3260 -1.2304 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -3.5292 0.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2732 -2.3012 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3767 -3.4719 0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 3.8259 -0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6128 2.5882 0.6990 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9947 2.8552 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 4.5731 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1540 2.4368 2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6416 0.4380 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -0.5685 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 0.1040 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0137 6.4302 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -1.9228 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 -2.2410 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 -1.2325 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 -0.2911 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 -3.6562 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 -2.9109 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7004 1.3794 0.1777 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3976 1.2292 -0.5933 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4580 0.0574 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 -2.5157 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 0.1094 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5989 -1.0687 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6880 -4.0488 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 -3.9390 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -2.3615 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6485 -3.4966 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4576 2.9145 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 -4.7056 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -4.6312 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7264 4.5151 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5272 2.4655 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0545 2.9169 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8732 2.8707 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 5.1938 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 3.8933 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 1.4647 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 2.5305 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7312 3.2090 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7728 0.8608 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 7.1269 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 6.9682 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6498 5.6581 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4472 -1.4609 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 0.7091 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0980 -4.3815 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 -3.9717 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4516 1.6781 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 2.1754 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3776 0.1354 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7779 -0.1951 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 0.3855 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6826 -0.0160 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1750 -1.9952 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4306 -0.9091 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6187 -3.4816 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -3.8762 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9524 -5.1118 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 -3.3671 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 -5.0009 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2035 -3.6872 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 -4.4630 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 3.7308 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9809 3.3233 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2012 2.1620 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7991 -5.6600 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 -5.5292 0.2691 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 15 1 0 0 0 0
1 20 1 0 0 0 0
2 28 1 0 0 0 0
5 27 1 0 0 0 0
5 37 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 35 1 0 0 0 0
8 24 2 0 0 0 0
8 30 1 0 0 0 0
9 30 1 0 0 0 0
9 36 1 0 0 0 0
9 71 1 0 0 0 0
10 35 1 0 0 0 0
10 36 2 0 0 0 0
11 35 2 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 58 1 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
36 38 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 39 2 0 0 0 0
38 75 1 0 0 0 0
39 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
4.2 InChl
InChI=1S/C28H37FN6O3S/c1-17(2)20-6-7-24(35-14-19(18(35)3)16-39(5,36)37)22-13-31-27(12-21(20)22)32-26-8-10-30-28(33-26)34-11-9-25(38-4)23(29)15-34/h6-8,10,12-13,17-19,23,25H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,23+,25-/m1/s1
4.3 InChlKey
LIMFPAAAIVQRRD-BCGVJQADSA-N
4.4 Canonical SMILES
CC1C(CN1C2=C3C=NC(=CC3=C(C=C2)C(C)C)NC4=NC(=NC=C4)N5CCC(C(C5)F)OC)CS(=O)(=O)C
4.5 lsomeric SMILES
C[C@@H]1[C@H](CN1C2=C3C=NC(=CC3=C(C=C2)C(C)C)NC4=NC(=NC=C4)N5CC[C@H]([C@H](C5)F)OC)CS(=O)(=O)C
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
