3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 98 0 1 0 0 0 0 0999 V2000
-4.9601 -3.4907 -0.6216 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 -3.9906 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 -3.9357 -1.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0287 2.6292 -1.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -0.3478 2.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8914 4.4239 0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5756 -2.5293 2.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2474 -4.0582 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9238 2.1742 -2.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9188 -1.7780 -0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1823 0.9695 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6293 3.2816 0.4458 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 1.2641 -1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4045 -1.1353 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 -1.1685 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 0.3572 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6217 0.3260 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 2.7175 0.6308 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9563 3.7602 1.1412 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3835 2.1086 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 -3.7447 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5562 4.3821 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 1.3168 -1.9486 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1814 4.8399 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1650 0.1347 -2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 1.5501 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 2.5262 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 -1.1716 -2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 0.4160 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6257 -3.0154 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8428 -5.2325 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -0.7693 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0864 -1.5463 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 3.3544 3.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 2.8054 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 3.3092 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4857 1.1899 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 0.2919 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 -1.1051 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 -2.6510 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 -2.2084 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 -2.9804 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 1.6998 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9810 1.5556 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 0.7291 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -3.4283 3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6473 -3.8260 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -1.3049 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8953 -1.5620 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 -1.6328 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 -1.3330 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 0.8439 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7971 0.5253 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 0.4763 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 0.7580 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 1.9639 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9217 3.2558 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4818 -3.3300 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 4.9640 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3373 5.0904 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5220 4.2839 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 2.2019 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 5.5918 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 5.3688 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6277 4.4314 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1311 -0.0956 -3.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5106 0.4626 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7772 -1.9769 -3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 -1.1000 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6706 -3.3503 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4718 -1.9320 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6086 -3.1962 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8911 -5.7055 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0681 -5.7495 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8010 -5.4005 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 2.7014 3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 2.7354 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2668 3.8636 4.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2260 3.6017 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 0.6414 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 -0.6172 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 0.8905 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 -3.2551 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 0.5330 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9064 1.7751 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8770 2.2547 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 0.3624 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 1.4717 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 1.2104 3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -3.5812 4.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -4.3954 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 -3.0077 3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1685 -4.7765 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9994 -3.1166 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8734 -3.4497 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
4 20 2 0 0 0 0
5 39 1 0 0 0 0
5 45 1 0 0 0 0
6 36 2 0 0 0 0
7 41 1 0 0 0 0
7 46 1 0 0 0 0
8 42 1 0 0 0 0
8 47 1 0 0 0 0
9 43 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
12 61 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
13 82 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 57 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 58 1 0 0 0 0
22 34 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 28 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 29 1 0 0 0 0
26 35 2 0 0 0 0
27 36 1 0 0 0 0
27 37 2 0 0 0 0
28 33 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 32 1 0 0 0 0
29 38 2 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 39 2 0 0 0 0
33 40 2 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
37 38 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 83 1 0 0 0 0
41 42 2 0 0 0 0
43 44 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
45 87 1 0 0 0 0
45 88 1 0 0 0 0
45 89 1 0 0 0 0
46 90 1 0 0 0 0
46 91 1 0 0 0 0
46 92 1 0 0 0 0
47 93 1 0 0 0 0
47 94 1 0 0 0 0
47 95 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,3R)-3-methyl-1-oxo-1-(4-propan-2-ylsulfonylpiperazin-1-yl)pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
4.2 InChl
InChI=1S/C34H48N4O8S/c1-9-21(4)31(34(41)37-14-16-38(17-15-37)47(42,43)20(2)3)36-27-13-11-24-25(19-28(27)40)26(35-22(5)39)12-10-23-18-29(44-6)32(45-7)33(46-8)30(23)24/h11,13,18-21,26,31H,9-10,12,14-17H2,1-8H3,(H,35,39)(H,36,40)/t21-,26+,31+/m1/s1
4.3 InChlKey
FLTQZJGHOXIWDN-OUZRWCOESA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C(C)C)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=O)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
