3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-7.1389 -2.6683 -2.7454 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 -0.2916 -2.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 1.1184 -2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8471 2.3646 -0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 2.7092 1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 -3.8942 -0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 -0.6339 2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 -3.5469 2.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1139 3.6263 1.1486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 -2.2823 1.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -1.8909 -0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 1.2139 0.7780 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2407 -1.8325 1.9533 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5575 -0.6325 2.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 0.7799 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 -1.6774 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 0.8899 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -0.5038 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 0.2613 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 4.5555 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 5.3506 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 -2.6744 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 0.3398 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 1.5955 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 4.3632 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0315 0.0387 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 2.8705 2.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 3.4615 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 -0.8880 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8973 -1.6092 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0299 1.0467 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -2.7933 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 2.1610 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 1.6744 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -0.3750 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -1.5246 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 -0.1159 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3710 -3.1021 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5508 -1.9218 -2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 -3.4368 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 -1.6293 -2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1111 2.2117 -3.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0681 1.6344 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8317 -4.3421 -2.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 -2.6524 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -0.7610 3.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8739 -0.6654 3.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 1.4769 2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 1.1184 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 5.1885 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5542 3.9962 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 -1.9847 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5209 6.1919 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2457 5.7562 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 -3.5554 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 4.8644 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 3.7594 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7142 2.0819 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 0.9463 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 2.1517 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 3.5773 3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 -0.1821 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3677 1.6277 2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7304 2.8666 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0731 0.4704 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 -2.8484 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7917 -2.3934 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3815 -0.8088 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 1.5533 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 -2.6112 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 -1.0294 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8700 -2.5206 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2711 -3.9662 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0642 -4.0751 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 -1.9801 -3.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 -2.2879 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 -1.6728 -3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 2.1273 -4.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 3.1641 -3.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 2.1815 -3.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1938 1.2363 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8946 2.3180 -1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0917 0.8192 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6887 -4.9737 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7087 -4.3487 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9435 -4.7668 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
1 44 1 0 0 0 0
2 23 1 0 0 0 0
2 41 1 0 0 0 0
3 31 1 0 0 0 0
3 42 1 0 0 0 0
4 34 1 0 0 0 0
4 43 1 0 0 0 0
5 28 2 0 0 0 0
6 32 2 0 0 0 0
7 37 2 0 0 0 0
8 38 2 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 52 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 66 1 0 0 0 0
12 33 1 0 0 0 0
12 37 1 0 0 0 0
12 69 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 19 1 0 0 0 0
18 26 2 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 32 1 0 0 0 0
22 55 1 0 0 0 0
23 31 1 0 0 0 0
24 34 1 0 0 0 0
24 58 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 35 1 0 0 0 0
26 59 1 0 0 0 0
27 33 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
29 36 1 0 0 0 0
29 37 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 35 2 0 0 0 0
31 34 2 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
35 65 1 0 0 0 0
36 39 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
38 40 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]butanamide
4.2 InChl
InChI=1S/C32H42N4O7S/c1-19(37)34-23-10-8-20-17-27(41-2)30(42-3)31(43-4)29(20)21-9-11-24(26(38)18-22(21)23)35-25(12-16-44-5)32(40)33-13-15-36-14-6-7-28(36)39/h9,11,17-18,23,25H,6-8,10,12-16H2,1-5H3,(H,33,40)(H,34,37)(H,35,38)/t23-,25-/m0/s1
4.3 InChlKey
PMKXOQVXLVOSJT-ZCYQVOJMSA-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)NCCN4CCCC4=O)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
