3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
-1.3889 -3.0023 1.2908 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 3.0850 -1.0263 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.5445 1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 2.6445 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 0.4978 0.7999 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 -0.2246 1.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7065 1.2214 0.8429 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5132 -1.1939 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 1.2588 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 0.7137 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -0.6192 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 0.2558 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0803 -1.0752 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 -0.5432 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 1.5736 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2800 1.3652 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 0.5222 -2.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0761 -1.2557 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -2.0962 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 0.4710 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4013 0.7143 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2607 -1.8100 -3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3002 -0.5866 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 -0.5120 -3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 -0.7438 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 1.6612 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9837 -0.7684 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 1.6366 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7110 0.4219 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 -2.0673 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -0.2121 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 1.9070 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4125 2.3748 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 1.5160 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0501 -2.2676 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -3.1190 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 1.2245 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1043 -2.6048 -3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0944 -0.3048 -4.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1809 -1.0839 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 -1.6817 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 2.6242 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6321 2.5620 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7832 0.4167 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 -2.5634 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6238 -1.9245 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0599 -2.7298 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 19 2 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 24 1 0 0 0 0
17 34 1 0 0 0 0
18 23 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-1,8-dibromo-17-(3-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
4.2 InChl
InChI=1S/C25H17Br2NO2/c1-14-7-6-8-15(13-14)28-22(29)20-21(23(28)30)25(27)17-10-3-2-9-16(17)24(20,26)18-11-4-5-12-19(18)25/h2-13,20-21H,1H3/t20-,21?,24?,25?/m0/s1
4.3 InChlKey
ZDFYUTHTRSTKLZ-WBZHTJOCSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)N2C(=O)[C@@H]3C(C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br
4.5 lsomeric SMILES
-
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
