3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.4092 -3.7447 -0.4427 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1401 0.0387 -0.5798 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2659 2.1128 2.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 -1.4935 -1.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 -3.9576 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6648 -3.8738 2.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 -0.0233 -1.8181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 1.9240 0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 2.3983 -1.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2252 1.6758 -1.2646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0706 2.7517 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 1.0192 -2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 2.4550 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5294 0.3045 -1.9037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 1.6251 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 1.2817 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 1.8501 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4808 -1.2410 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 1.1916 2.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 1.4388 2.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 0.9778 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -2.2917 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -0.3251 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 1.9966 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 -0.6119 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 1.7098 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 0.4055 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -4.8173 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 -4.1693 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8843 -0.6079 -2.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 3.1353 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8224 1.9228 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 2.7896 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 3.7434 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 1.0478 -3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 0.7576 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 1.9622 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9436 3.5068 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 -0.4763 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 0.3292 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 0.8993 3.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 1.3634 4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8358 -2.5439 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 -1.9007 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -1.1298 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 3.0178 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 -1.6375 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 2.5159 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -5.7847 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 -4.9996 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8567 -0.7883 -2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3334 -1.5514 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3347 0.1165 -2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -3.5386 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 28 1 0 0 0 0
2 27 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 29 1 0 0 0 0
5 54 1 0 0 0 0
6 29 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(1R,9S)-3-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
4.2 InChl
InChI=1S/C22H24N2O4S2/c1-29-17-4-2-15(3-5-17)18-6-7-19(25)24-10-14-8-16(22(18)24)11-23(9-14)20(26)12-30-13-21(27)28/h2-7,14,16H,8-13H2,1H3,(H,27,28)/t14-,16+/m0/s1
4.3 InChlKey
LECIMCSYSPQEBR-GOEBONIOSA-N
4.4 Canonical SMILES
CSC1=CC=C(C=C1)C2=C3[C@@H]4C[C@@H](CN(C4)C(=O)CSCC(=O)O)CN3C(=O)C=C2
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
