3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.7511 0.3334 -2.6158 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 1.9149 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 -2.5040 2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -2.4744 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1185 -1.2266 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -2.1175 -0.6028 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 3.3634 -0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 4.2170 0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2660 2.0603 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -2.0321 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0128 -1.3839 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 -0.0064 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3588 0.5845 1.6470 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6949 -0.1821 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 -1.4523 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 1.1302 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -2.1787 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 0.0515 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 2.0060 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 1.0105 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 0.7496 2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 0.4065 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 -2.1239 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 -3.3446 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 2.3307 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3781 3.1688 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 -0.2523 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 -1.5187 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 -1.6879 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5582 1.1581 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -2.9231 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -1.3345 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 0.0538 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1970 0.1133 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 1.3725 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 -0.2186 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3465 1.2582 3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 1.3936 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 -3.1185 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6502 -2.7588 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -3.7840 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2706 -4.1544 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 2.5066 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6916 -2.0352 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -1.4848 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5053 -2.7625 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0035 -1.1544 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 4.2921 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 5.0597 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 29 1 0 0 0 0
6 11 2 0 0 0 0
7 25 2 0 0 0 0
7 26 1 0 0 0 0
8 26 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 30 3 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 26 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 27 2 0 0 0 0
22 38 1 0 0 0 0
23 28 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
27 28 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
4.2 InChl
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
4.3 InChlKey
IIXWYSCJSQVBQM-LLVKDONJSA-N
4.4 Canonical SMILES
CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C
4.5 lsomeric SMILES
C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)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
