3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
3.1926 -2.1935 1.0220 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 1.5333 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 1.0909 2.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 1.9403 0.4179 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 1.9568 -0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -5.4567 -1.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 3.9193 0.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9742 2.3737 -1.7328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8298 3.8474 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 3.3086 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 3.2072 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 1.7838 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 1.5823 -1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 0.5025 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 1.2181 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 0.8972 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 -0.0137 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -0.3078 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3443 -0.4571 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -0.8963 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 -1.2121 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 -0.9912 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -0.8465 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -2.5097 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7475 -2.2888 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 -1.8794 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 -2.6840 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -3.0480 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 -4.3765 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 4.9683 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1125 2.3084 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 4.2977 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 4.4107 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 3.3440 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 3.8961 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6841 3.0141 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4935 3.8810 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 0.7401 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 2.3249 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 0.1818 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 -1.1867 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 -0.8121 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5040 -0.4077 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 -0.1038 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4479 -3.0904 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 -2.6944 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 -2.0247 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1425 -3.5363 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 29 3 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,9S)-6-oxo-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzonitrile
4.2 InChl
InChI=1S/C23H19N3O2S/c24-11-15-3-5-17(6-4-15)22(27)25-12-16-10-18(14-25)20-8-7-19(21-2-1-9-29-21)23(28)26(20)13-16/h1-9,16,18H,10,12-14H2/t16-,18+/m0/s1
4.3 InChlKey
VQFVZYTYOIMQEU-FUHWJXTLSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)C4=CC=CS4)C(=O)C5=CC=C(C=C5)C#N
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
