3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
0.5559 4.4460 1.5219 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0573 -2.3466 0.9142 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3874 1.8812 0.8972 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 3.2585 0.0388 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 1.0026 -1.7589 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 -0.5853 0.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1640 -1.7824 -0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9054 -1.3910 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -0.9416 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 -0.3363 -1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2216 -2.2948 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1430 0.7482 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 -1.6087 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 0.8319 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9346 -1.0173 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.5777 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 2.1890 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 0.1989 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 -1.1122 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -1.3655 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 3.1353 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6889 0.1877 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3112 -1.3767 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -0.5431 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 -0.6001 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 -2.5812 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 -2.2825 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2207 -1.0761 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -0.2100 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 -0.9517 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -0.0071 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 -3.1070 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 -2.4264 3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 -0.7831 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 -2.3035 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 1.7889 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 2.2749 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -1.6313 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -2.0214 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 0.7872 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 -1.9982 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 0.4891 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9653 -0.5237 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6627 -1.1626 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 1.6869 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 0.6247 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6739 -0.6109 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 17 2 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 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 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8S,9E,14S)-1-(2-aminophenyl)-9-ethylidene-3,5,11-triazatetracyclo[6.5.2.02,7.011,14]pentadeca-2(7),5-diene-4-thione
4.2 InChl
InChI=1S/C20H22N4S/c1-2-12-11-24-8-7-20(15-5-3-4-6-16(15)21)17(24)9-13(12)14-10-22-19(25)23-18(14)20/h2-6,10,13,17H,7-9,11,21H2,1H3,(H,22,23,25)/b12-2-/t13-,17-,20+/m0/s1
4.3 InChlKey
NAURKPLAIVYWHF-CWHILTOKSA-N
4.4 Canonical SMILES
C/C=C\1/CN2CC[C@]3([C@@H]2C[C@@H]1C4=C3NC(=S)N=C4)C5=CC=CC=C5N
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
