3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
4.8797 0.2421 1.6380 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 0.1271 2.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 2.4361 2.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7014 4.4492 0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -4.4620 0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -0.7984 -4.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2993 -2.8518 -0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2739 -0.1129 -3.1493 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 1.5166 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1033 -0.4477 -1.9379 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1963 -3.6986 0.8114 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 -1.6858 1.1174 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 -0.6678 -0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6954 -0.5637 -2.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1293 0.7429 -2.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5959 1.8115 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 -1.1606 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4352 1.9875 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7051 -0.2883 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 0.9620 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6758 -2.4753 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 1.1196 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 3.1556 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -0.4676 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 -3.3895 1.4487 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7946 -2.7757 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 -4.6633 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 -3.3047 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 2.2886 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9799 3.3048 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 -1.5003 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 -0.5763 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 -5.4345 2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -5.5922 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 -2.6242 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4723 -0.4365 -2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4295 -0.8379 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2285 3.0342 3.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0195 4.4671 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 -0.7939 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7319 0.9263 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 0.3188 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6908 1.9763 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8463 0.6474 -2.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 3.3101 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0259 1.6579 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2102 4.3256 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9531 2.6733 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5454 4.0072 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7049 0.1217 -4.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -1.2860 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 1.2058 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 0.4840 -3.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 1.5664 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 2.7625 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 -0.2627 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 -3.0626 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 3.9513 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5577 0.2690 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -2.7689 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0662 -4.3565 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 -1.1412 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0372 -4.6263 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0021 -4.7823 3.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 -6.2712 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -5.8424 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0454 -6.4841 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 -5.1144 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -5.9377 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5341 0.4872 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2241 -0.4020 -3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6749 -1.2922 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -1.6059 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4060 -1.5360 3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -1.4021 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4127 -0.3573 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9785 3.0774 4.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 4.0533 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 2.4344 4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4674 5.4402 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6363 3.6870 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9878 4.3324 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 3.5758 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3609 0.6234 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8928 5.3642 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9928 2.4255 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2674 4.7978 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 1.1519 -4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7755 -0.0827 -4.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 -0.5587 -5.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 22 1 0 0 0 0
2 37 1 0 0 0 0
3 29 1 0 0 0 0
3 38 1 0 0 0 0
4 30 1 0 0 0 0
4 39 1 0 0 0 0
5 28 2 0 0 0 0
6 32 2 0 0 0 0
7 35 2 0 0 0 0
8 44 1 0 0 0 0
8 50 1 0 0 0 0
9 44 2 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 56 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 63 1 0 0 0 0
12 35 1 0 0 0 0
12 40 1 0 0 0 0
12 73 1 0 0 0 0
13 40 2 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 18 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
21 28 1 0 0 0 0
21 57 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
23 58 1 0 0 0 0
24 31 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 35 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 31 2 0 0 0 0
27 33 1 0 0 0 0
27 34 1 0 0 0 0
27 61 1 0 0 0 0
29 30 2 0 0 0 0
31 62 1 0 0 0 0
32 36 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 45 2 0 0 0 0
43 46 1 0 0 0 0
45 47 1 0 0 0 0
45 83 1 0 0 0 0
46 48 2 0 0 0 0
46 84 1 0 0 0 0
47 49 2 0 0 0 0
47 85 1 0 0 0 0
48 49 1 0 0 0 0
48 86 1 0 0 0 0
49 87 1 0 0 0 0
50 88 1 0 0 0 0
50 89 1 0 0 0 0
50 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-5-phenyl-1,3-thiazole-4-carboxylate
4.2 InChl
InChI=1S/C37H40N4O8S/c1-19(2)30(35(44)41-37-40-31(36(45)49-7)34(50-37)21-11-9-8-10-12-21)39-26-16-14-23-24(18-27(26)43)25(38-20(3)42)15-13-22-17-28(46-4)32(47-5)33(48-6)29(22)23/h8-12,14,16-19,25,30H,13,15H2,1-7H3,(H,38,42)(H,39,43)(H,40,41,44)/t25-,30-/m0/s1
4.3 InChlKey
WXFVLJHRDGVJSL-QCDSWUKFSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)NC1=NC(=C(S1)C2=CC=CC=C2)C(=O)OC)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
