3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
0.2711 4.3959 2.6131 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -1.2525 0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1948 1.3714 -1.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0123 -2.5784 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6317 0.5466 -0.7109 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -1.0207 -0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 -3.0805 0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 -4.1914 1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 2.7331 0.7076 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 -1.3439 -1.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 0.9051 -0.7067 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8140 0.1605 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7545 0.4933 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 0.3932 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2234 0.3394 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -0.6812 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 1.5070 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2613 -1.5953 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 2.1987 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -2.7578 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -2.2174 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 2.1042 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6777 -2.8143 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 2.9948 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 -4.0128 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 0.9633 -0.9234 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9346 -2.2587 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 -0.4055 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 3.6400 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6784 3.4769 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 1.9873 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 1.9852 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 0.5520 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 1.2392 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 -0.4584 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 -0.3506 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 1.3880 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6176 -0.6145 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8416 1.1361 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 0.9846 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 2.2767 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 -3.4854 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 3.1209 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1325 -4.7744 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7037 0.8444 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 -0.3364 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 -0.7907 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -1.2217 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 3.9586 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3568 2.1181 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3772 2.9707 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5585 1.6809 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 27 2 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 25 2 0 0 0 0
9 22 1 0 0 0 0
9 30 2 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 29 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
4.2 InChl
InChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1
4.3 InChlKey
BYYQDEOVMILBQT-XZJROXQQSA-N
4.4 Canonical SMILES
CC1CNC(=O)C2=C3N=C4C(=CN3N=C2)OC5CCCC5N4CC6=C(O1)N=CC(=C6)F
4.5 lsomeric SMILES
C[C@H]1CNC(=O)C2=C3N=C4C(=CN3N=C2)O[C@H]5CCC[C@H]5N4CC6=C(O1)N=CC(=C6)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
