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
-0.9030 0.7278 -0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 -1.7449 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 0.1824 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0326 -2.3153 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3229 1.5110 1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2108 0.2470 -2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 -0.7926 -1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8502 -1.6533 -0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0871 1.0058 0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 0.2510 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3367 -0.5282 0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -1.5467 0.2687 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1437 -0.1496 -0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1900 0.9937 0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7282 -2.6436 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 -1.5971 0.6244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1814 -0.2568 -0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3502 -1.9535 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 2.3601 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 0.8093 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 -3.9894 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -1.6983 1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3922 0.3520 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 -0.0635 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7076 0.6925 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 0.5209 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -0.2957 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8132 0.9101 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8379 0.7932 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0094 1.9084 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2197 0.2750 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2477 2.4791 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0492 1.2285 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0738 1.1115 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3528 1.6624 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1794 1.3292 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6313 -0.1223 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 -1.5016 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 -0.2215 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 1.0183 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 -2.4043 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 -2.7134 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -2.4382 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 -0.4066 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 3.1257 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 2.6545 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 2.3649 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 -3.9448 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 -4.7322 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 -4.3609 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 -2.6313 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 -1.6827 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2932 -0.8833 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 0.8420 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7326 0.8361 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0045 0.6319 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 2.5581 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3503 3.5597 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9101 1.3978 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1760 1.1901 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2771 2.1777 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1417 1.5771 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -1.9014 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1774 -1.5318 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2735 -1.0099 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 18 2 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 63 1 0 0 0 0
9 37 2 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
10 54 1 0 0 0 0
11 31 1 0 0 0 0
11 37 1 0 0 0 0
11 64 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
28 55 1 0 0 0 0
29 34 2 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 35 2 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 36 2 0 0 0 0
33 59 1 0 0 0 0
34 36 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,6S,7R,8R)-8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
4.2 InChl
InChI=1S/C26H28N2O9/c1-4-17-22(37-24(32)16-9-6-5-7-10-16)15(3)36-26(34)20(14(2)35-25(17)33)28-23(31)18-11-8-12-19(21(18)30)27-13-29/h5-15,17,20,22,30H,4H2,1-3H3,(H,27,29)(H,28,31)/t14-,15+,17-,20+,22+/m1/s1
4.3 InChlKey
ABGLHEFIWWSNJQ-IRSNHEQCSA-N
4.4 Canonical SMILES
CC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=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
