3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
2.9683 0.2389 1.3873 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 -0.4238 -1.0690 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 -0.5348 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 0.6253 2.4572 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3907 -5.1764 0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 -0.5358 0.1578 N 0 0 2 0 0 0 0 0 0 0 0 0
0.1822 -3.0190 -0.2951 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 -2.0228 -1.8379 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0028 -0.6904 -1.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8206 -1.2094 -2.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -1.1540 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 0.2223 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 -3.2297 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 -1.8376 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 -1.7449 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -4.1171 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2246 -2.8562 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -3.9750 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 1.7049 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 -0.5335 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 0.5845 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 2.8255 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 1.7099 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 1.5668 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 1.1384 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 3.9836 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 2.8680 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2273 4.0049 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 2.8360 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 1.9370 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 3.6307 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5864 3.1839 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -2.3924 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 -0.0768 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 -0.3742 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 -1.8242 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 -1.7785 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -0.3723 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 0.6120 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 1.0679 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -3.6848 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 -3.9983 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 -2.7580 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 -4.7979 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 0.7063 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 2.8301 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 0.8352 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 4.8685 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 2.8846 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5285 4.9063 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 3.1998 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 1.5953 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 4.6028 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3657 3.8088 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 30 2 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 32 2 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R)-11-(benzenesulfonyl)-3-(1-benzothiophen-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C25H22N2O3S2/c28-24-11-10-21(23-13-18-6-4-5-9-22(18)31-23)25-19-12-17(15-27(24)25)14-26(16-19)32(29,30)20-7-2-1-3-8-20/h1-11,13,17,19H,12,14-16H2/t17-,19+/m0/s1
4.3 InChlKey
PQTNMOAMVGAPLY-PKOBYXMFSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=C(C=CC(=O)N3C2)C4=CC5=CC=CC=C5S4)S(=O)(=O)C6=CC=CC=C6
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
