3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-1.4985 1.9650 -1.1308 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 -0.2335 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 0.3495 -1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3313 2.1029 -1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2520 -1.4374 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 -0.7294 1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 1.2678 0.3867 N 0 0 1 0 0 0 0 0 0 0 0 0
0.0725 2.5601 -1.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 -0.9407 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -1.6747 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -1.6164 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 -0.7669 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -1.9231 2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 0.0981 2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -2.2294 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 -0.4934 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -1.9749 -2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -1.1112 -2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 2.0099 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 0.6623 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 1.0721 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 3.1419 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3709 -0.1176 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1868 1.7161 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 -0.7797 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 3.9926 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4549 -2.1184 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0381 -2.7915 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 -1.1333 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 -2.7000 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -2.4817 3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -2.6399 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7202 -1.3948 3.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 0.6414 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 0.8510 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 -0.3660 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0493 -2.8871 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 -2.4442 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -0.9245 -3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 2.4364 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -0.0443 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 1.4053 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 1.5455 3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 0.8371 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 0.1333 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4103 2.8057 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0026 3.7571 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 3.8159 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7327 -0.9038 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 0.5346 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 4.2671 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2199 4.2772 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 4.5327 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2279 -2.8709 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1737 -1.3963 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 -3.5038 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2535 -2.0535 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9610 -3.3229 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 24 2 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 25 2 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-propan-2-ylamino]propanoate
4.2 InChl
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
4.3 InChlKey
FYZBOYWSHKHDMT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)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
