3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 0 0 0 0 0 0999 V2000
3.8010 1.8875 0.9036 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.7559 2.6886 -0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 -2.8337 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -2.3078 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 2.3950 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 2.5601 2.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9476 0.3645 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3440 -1.7771 1.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 0.0167 0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1054 1.2636 -0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4899 1.7043 1.1003 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5474 0.6624 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 1.2162 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 -0.7177 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1283 -1.1481 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 0.0588 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7496 1.3293 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6689 -1.4803 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 -0.8095 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 0.6075 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -0.0076 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3899 0.1708 1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 0.1496 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 0.0377 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 0.2163 1.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 0.1974 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1004 -1.5155 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 -0.1298 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2992 -0.8360 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 3.2394 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 -3.5766 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2472 0.5399 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6824 4.7497 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 -5.0517 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 0.9607 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7957 0.9865 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7023 0.1677 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9295 -1.1726 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3028 0.7774 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7723 -1.9168 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1456 0.0331 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3804 -1.3139 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0723 -2.3859 0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 1.7333 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 1.8613 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 0.2237 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 -0.0142 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 0.3026 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7849 -0.3699 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6151 -0.2204 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1317 -2.5989 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0749 -0.2709 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -0.9955 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 0.7764 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2426 -1.3673 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4685 2.8872 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 2.9244 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3026 -3.3886 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 -3.2710 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1539 1.1221 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8943 2.0781 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5974 5.2061 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 5.0812 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 5.1185 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2889 -5.3718 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 -5.2562 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -5.6522 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8560 0.6433 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1312 2.0316 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1256 1.8251 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9601 -2.9665 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6186 0.5023 -2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0365 -1.8933 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0547 -3.3402 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2900 -1.7436 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 -2.5743 -0.1318 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 11 1 0 0 0 0
1 26 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 18 1 0 0 0 0
3 31 1 0 0 0 0
4 15 2 0 0 0 0
7 35 2 0 0 0 0
8 38 1 0 0 0 0
8 43 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 20 1 0 0 0 0
10 32 2 0 0 0 0
11 35 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
39 41 1 0 0 0 0
39 70 1 0 0 0 0
40 42 1 0 0 0 0
40 71 1 0 0 0 0
41 42 2 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
43 74 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide
4.2 InChl
InChI=1S/C32H33N3O7S/c1-5-41-30-23-11-9-15-33-29(23)31(42-6-2)24-18-35(32(37)28(24)30)25-14-13-21(16-20(25)3)19-43(38,39)34-27(36)17-22-10-7-8-12-26(22)40-4/h7-16H,5-6,17-19H2,1-4H3,(H,34,36)
4.3 InChlKey
WVLIUERFVJYBNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C2CN(C(=O)C2=C(C3=C1N=CC=C3)OCC)C4=C(C=C(C=C4)CS(=O)(=O)NC(=O)CC5=CC=CC=C5OC)C
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
