3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.8016 3.0545 -0.9765 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1895 2.9712 1.1627 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -2.4205 -2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 -3.5211 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 4.1040 -1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 2.1619 -1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4026 -1.6752 -0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 -1.3095 -0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 -1.9218 1.5967 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9397 2.1303 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 -1.3050 0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -2.4850 1.5944 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6948 -0.1286 1.5232 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7344 -1.0885 2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -2.4848 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -2.9090 2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -0.5454 2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 -0.1224 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 0.9417 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1259 -1.4160 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1319 -2.3391 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 0.9009 -2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 -0.2113 -2.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 -1.3989 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 3.9561 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 -0.2805 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 -2.6096 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 5.2704 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4063 -0.3733 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 -2.7023 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 5.5000 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 4.3349 2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 -1.5841 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0430 -0.4941 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -3.2083 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 0.8608 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -1.0676 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 -0.7904 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1367 -3.3838 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6636 -2.5499 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 -3.8998 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 -2.9843 3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 0.1754 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 -0.5431 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1616 1.7741 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -0.2549 -3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 2.1228 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 -0.3775 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 0.6643 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 -3.5011 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 6.0453 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 0.5327 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 -3.6459 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 6.4703 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 4.2190 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6196 -0.1674 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0919 -0.7477 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0346 0.3025 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
2 32 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 19 1 0 0 0 0
10 47 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 31 1 0 0 0 0
28 51 1 0 0 0 0
29 33 2 0 0 0 0
29 52 1 0 0 0 0
30 33 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R)-N-(4-methoxyphenyl)-6-oxo-3-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
4.2 InChl
InChI=1S/C23H24N4O5S2/c1-32-18-6-4-17(5-7-18)24-23(29)26-12-15-11-16(14-26)22-19(8-9-20(28)27(22)13-15)25-34(30,31)21-3-2-10-33-21/h2-10,15-16,25H,11-14H2,1H3,(H,24,29)/t15-,16+/m0/s1
4.3 InChlKey
BZIDUXZLAFHWPM-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3C[C@H](C2)C4=C(C=CC(=O)N4C3)NS(=O)(=O)C5=CC=CS5
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
