3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
7.1496 2.1054 -2.7391 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4196 -4.5300 1.1889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 -0.1600 -2.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 -1.4839 -2.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9754 -2.5152 -0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 0.3445 2.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 3.4026 -0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 3.5690 2.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 2.1430 1.1289 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 -1.7250 1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 1.3314 -0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 1.6883 1.8755 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5012 0.5725 2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -0.8808 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 1.4082 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 0.1769 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -1.0619 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3467 -0.5431 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 0.2708 -0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0466 2.3535 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 -0.6861 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -0.4559 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -1.7246 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9602 1.1165 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3761 -0.3577 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6227 0.8352 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 2.3525 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 -2.5628 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7491 -2.4149 2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4060 -0.1012 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 -1.3492 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 -1.8687 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1809 -3.8722 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 -3.7265 2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 3.0460 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5355 1.4493 -2.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2930 3.3647 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6067 1.1738 -2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 -2.6507 -3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1584 -1.7210 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0785 3.6873 -1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 2.5419 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 0.7791 3.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 0.6318 3.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -1.5030 3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 -1.2688 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 -0.4207 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 1.7855 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 3.2819 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 -1.3998 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8031 -2.1261 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 2.2837 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 1.5830 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 0.0317 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 -2.0872 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 -2.7731 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8164 -2.6074 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 -1.7831 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -0.9875 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 -3.7041 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 -4.5438 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 -4.2903 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -3.5533 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 2.2438 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 0.6769 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 3.9262 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7470 2.4411 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0673 3.9672 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0533 1.4351 -3.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3286 1.8771 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 1.2545 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7613 -2.6111 -4.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 -2.6837 -3.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 -3.5536 -3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0194 -2.3763 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1511 -0.9585 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2529 -1.2475 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9749 4.2656 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0491 3.5381 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2048 4.2624 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
1 41 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 21 1 0 0 0 0
3 38 1 0 0 0 0
4 31 1 0 0 0 0
4 39 1 0 0 0 0
5 32 1 0 0 0 0
5 40 1 0 0 0 0
6 25 2 0 0 0 0
7 27 2 0 0 0 0
8 35 2 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 48 1 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 21 2 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
21 31 1 0 0 0 0
22 30 1 0 0 0 0
22 50 1 0 0 0 0
23 32 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 30 2 0 0 0 0
26 36 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 33 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 34 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 37 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-morpholin-4-yl-1-oxobutan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C30H39N3O7S/c1-18(34)31-22-8-6-19-16-26(37-2)28(38-3)29(39-4)27(19)20-7-9-23(25(35)17-21(20)22)32-24(10-15-41-5)30(36)33-11-13-40-14-12-33/h7,9,16-17,22,24H,6,8,10-15H2,1-5H3,(H,31,34)(H,32,35)/t22-,24-/m0/s1
4.3 InChlKey
BMFNSSAVBUCPHG-UPVQGACJSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)N4CCOCC4)OC)OC)OC
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
