3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
6.8766 3.3124 -1.1286 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5702 2.9273 -2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4832 3.7109 -1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2695 -0.4971 2.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7259 1.6139 3.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 4.1140 1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 -2.4477 -1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -4.1886 -1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3540 0.6683 -4.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1677 2.1182 0.1037 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.6688 0.3169 -2.2148 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4374 -3.7276 -0.2702 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 -1.9521 0.8659 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 0.2808 -2.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6395 1.6988 -2.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8125 4.5876 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7151 3.8514 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8670 2.7299 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5915 -0.6750 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 2.4032 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 -0.2119 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1024 2.1995 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 0.9245 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 -3.6562 0.5144 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3080 -5.0458 0.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1773 1.0743 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 -1.9172 -1.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -6.1025 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -2.7716 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -0.6775 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 0.7352 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 3.2629 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -2.6209 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 -3.0396 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -5.5869 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 -1.6872 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 1.8036 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7403 3.0648 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5318 0.5101 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8725 0.6347 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 -0.9335 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -5.7312 2.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -0.4938 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 -0.3691 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5981 0.5083 -3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0084 0.4776 -2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2800 -1.3339 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2105 1.8128 4.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 4.3253 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1362 -0.1476 -3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3628 2.3508 -3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 1.6490 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1057 5.2323 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3729 5.1690 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1119 4.5178 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5656 3.4192 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5071 1.9963 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1437 3.1432 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 3.4739 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 2.0579 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -3.3373 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 -4.9293 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5616 -2.2012 -2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0085 0.1977 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 -7.0508 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -6.2985 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -4.4847 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 -0.2278 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7862 4.2493 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 -5.7338 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -4.9204 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 -6.5563 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3779 -1.5178 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 0.8184 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 1.0432 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 -2.2155 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 -5.4713 3.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 -4.8885 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -6.5780 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 -0.8840 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 -0.7036 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1139 1.1742 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7033 0.7719 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2529 -0.5343 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 -2.2601 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 -1.5847 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2606 -0.8512 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3889 1.1180 4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 2.8448 4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 1.6197 5.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2178 5.1896 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3969 3.4530 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6446 4.5358 0.2345 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 16 1 0 0 0 0
4 31 1 0 0 0 0
4 47 1 0 0 0 0
5 37 1 0 0 0 0
5 48 1 0 0 0 0
6 38 1 0 0 0 0
6 49 1 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 45 2 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 45 1 0 0 0 0
11 64 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
12 67 1 0 0 0 0
13 33 1 0 0 0 0
13 41 1 0 0 0 0
13 76 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 50 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 18 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 21 1 0 0 0 0
19 27 2 0 0 0 0
20 22 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 23 1 0 0 0 0
21 30 2 0 0 0 0
22 23 1 0 0 0 0
22 32 2 0 0 0 0
23 31 2 0 0 0 0
24 25 1 0 0 0 0
24 33 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 35 1 0 0 0 0
25 62 1 0 0 0 0
26 39 2 0 0 0 0
26 40 1 0 0 0 0
27 34 1 0 0 0 0
27 63 1 0 0 0 0
28 42 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 34 1 0 0 0 0
29 36 2 0 0 0 0
30 36 1 0 0 0 0
30 68 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
32 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 38 2 0 0 0 0
39 43 1 0 0 0 0
39 74 1 0 0 0 0
40 44 2 0 0 0 0
40 75 1 0 0 0 0
41 43 2 0 0 0 0
41 44 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
43 80 1 0 0 0 0
44 81 1 0 0 0 0
45 46 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
47 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
48 90 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
49 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-methylpentanamide
4.2 InChl
InChI=1S/C36H44N4O8S/c1-7-21(2)33(36(43)38-24-10-12-25(13-11-24)40-17-8-18-49(40,44)45)39-29-16-14-26-27(20-30(29)42)28(37-22(3)41)15-9-23-19-31(46-4)34(47-5)35(48-6)32(23)26/h10-14,16,19-21,28,33H,7-9,15,17-18H2,1-6H3,(H,37,41)(H,38,43)(H,39,42)/t21-,28+,33+/m1/s1
4.3 InChlKey
SEBVMKCQDYINPM-VGASRGCDSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NC1=CC=C(C=C1)N2CCCS2(=O)=O)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)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
