3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
5.5256 0.6283 0.6884 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 -2.2986 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 -4.2623 -1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -4.1999 -2.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -0.2370 1.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -1.6761 1.8294 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5694 0.5309 2.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6762 1.1357 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 2.4634 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 -1.7135 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 0.5010 -0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 4.0212 -0.8441 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 -1.5332 0.4326 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5438 -2.2243 -0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5916 -1.0603 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -3.0910 -1.2467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3395 -2.3774 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4030 -3.5490 -1.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7607 -0.3626 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 -1.4813 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5848 1.6932 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0969 -0.9552 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 1.4379 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8040 2.7334 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 0.7872 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 1.6557 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9906 -0.5953 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 1.5850 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 1.7703 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1628 2.3228 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 -1.1963 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6471 0.9841 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7228 -0.4066 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 2.5790 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 3.1316 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 3.2596 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6245 -2.8541 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 -0.3372 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 -0.5351 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 -2.5532 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 -2.7805 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4527 -1.7830 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 -4.2884 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -1.4580 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8396 -2.6640 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6402 -4.7069 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 -5.0302 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 0.2879 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 2.0604 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 -0.8780 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 -1.6477 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 0.8174 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 2.3816 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 4.2312 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 4.8121 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 -1.2197 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6894 2.6686 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 1.2459 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9877 2.2291 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 -2.2790 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2915 1.5989 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4268 -0.8744 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 2.6766 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 3.6603 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1588 3.8912 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 45 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
9 24 2 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 44 1 0 0 0 0
11 19 1 0 0 0 0
11 21 1 0 0 0 0
11 48 1 0 0 0 0
12 24 1 0 0 0 0
12 54 1 0 0 0 0
12 55 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 34 1 0 0 0 0
29 58 1 0 0 0 0
30 35 2 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[[2-(benzenesulfonyl)acetyl]amino]-1,4,5-trihydroxycyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C24H29N3O8S/c25-22(31)17(11-15-7-3-1-4-8-15)27-23(32)24(33)12-18(21(30)19(28)13-24)26-20(29)14-36(34,35)16-9-5-2-6-10-16/h1-10,17-19,21,28,30,33H,11-14H2,(H2,25,31)(H,26,29)(H,27,32)/t17-,18+,19-,21-,24+/m1/s1
4.3 InChlKey
WTWJULXZZPLLOS-XINAXCJHSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N)O)O)O)NC(=O)CS(=O)(=O)C3=CC=CC=C3
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
