3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
5.7617 -0.7955 3.3846 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6083 -2.8428 -0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 0.1610 -1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0199 1.6406 1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -1.4246 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3287 0.6314 -1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 -1.4695 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -0.6296 -1.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 0.5665 2.2662 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7547 3.4455 1.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 -1.6737 1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 1.1903 1.6290 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9268 -2.9336 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4418 -0.5483 1.8131 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6720 -2.6060 -2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3844 -4.3643 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 -1.9419 -2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2584 0.0385 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 -0.1965 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 -1.0877 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 -0.6088 3.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0332 -0.5197 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3561 0.9478 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2991 -0.9601 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9882 0.4682 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9936 0.7198 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1820 -1.6196 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -0.3827 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 -1.3141 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8842 -0.4165 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -0.6323 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -1.7715 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2494 -0.2011 -1.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 0.2916 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2931 2.1117 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0351 1.0065 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 -1.8823 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 0.9146 3.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0091 2.4547 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0848 2.5840 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 3.5705 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8956 1.7192 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4165 3.6920 -2.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9669 1.8410 -2.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2272 2.8275 -3.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 0.3544 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 -2.9200 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 -1.5434 -2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 -3.1285 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -5.0812 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2570 -4.6172 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 -4.5142 -3.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7104 -0.9088 -2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8170 -1.9574 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5298 -2.1914 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 0.2677 3.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 -1.4793 3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 -2.5723 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5117 1.0896 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3266 -0.9508 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 -0.1911 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 -2.2214 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7309 -0.5675 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 0.8690 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8585 2.4351 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1353 2.9845 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1556 0.1178 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0300 1.3500 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -2.4145 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5945 1.6211 3.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2635 1.0627 3.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 0.4026 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 4.2504 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5108 0.9572 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 4.4593 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6029 1.1721 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2836 2.9228 -4.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 34 1 0 0 0 0
4 23 1 0 0 0 0
4 35 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 24 2 0 0 0 0
8 27 2 0 0 0 0
9 28 2 0 0 0 0
10 39 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 58 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 72 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 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 26 2 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 34 2 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 31 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 33 1 0 0 0 0
26 59 1 0 0 0 0
29 31 2 0 0 0 0
29 37 1 0 0 0 0
30 33 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 37 2 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 73 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 45 2 0 0 0 0
43 75 1 0 0 0 0
44 45 1 0 0 0 0
44 76 1 0 0 0 0
45 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-3-(benzamidomethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C33H32N2O9S/c1-33(2,3)44-32(39)35-25(18-45-19-34-30(37)20-7-5-4-6-8-20)31(38)43-22-10-11-23-27(16-22)42-17-24(29(23)36)21-9-12-26-28(15-21)41-14-13-40-26/h4-12,15-17,25H,13-14,18-19H2,1-3H3,(H,34,37)(H,35,39)/t25-/m1/s1
4.3 InChlKey
YVSAWGDSPWXUBE-RUZDIDTESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N[C@H](CSCNC(=O)C1=CC=CC=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC5=C(C=C4)OCCO5
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
