3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-2.9802 1.4606 0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0664 -0.4343 -2.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0234 0.9916 -0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 -0.4211 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9526 3.5922 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 4.4821 1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 2.7898 2.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 -0.8723 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5704 1.3649 -2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2720 -0.6118 2.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4620 1.0638 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 -2.1155 -0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 -2.4807 1.5964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7508 0.2075 -0.8233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6823 1.4285 -0.6874 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2471 2.3554 0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2918 0.7000 -0.8864 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9660 -0.8239 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 2.6527 0.3686 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6345 -3.1167 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 3.2825 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 -4.4734 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 -4.4580 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 -0.1475 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 -0.6410 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 -4.0635 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 -5.8336 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 0.6246 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1558 -0.3612 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 0.9056 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 0.4088 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 0.6892 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 0.1124 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 -0.6157 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3717 0.3595 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0820 -1.2162 1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8933 1.4774 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 -0.5223 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2680 1.7136 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5994 -0.2859 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1210 0.8320 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7047 1.9848 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 1.3272 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5134 1.9108 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 -0.4886 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0357 -0.9444 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 3.3180 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -2.4165 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8975 0.1965 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5748 1.7862 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 -2.8126 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 -3.2261 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7366 3.9937 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -5.2140 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 -4.8007 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4323 -3.7379 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -1.2358 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5550 4.9114 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -4.7294 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6727 -4.1191 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9309 -3.0386 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -6.6073 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1301 -5.8302 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 -6.1159 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 1.0013 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 1.5052 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2415 2.1741 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 -1.3978 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6684 2.5864 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2532 -0.9801 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -2.9424 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0776 -3.0030 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8988 0.3557 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 49 1 0 0 0 0
3 15 1 0 0 0 0
3 50 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 16 1 0 0 0 0
5 53 1 0 0 0 0
6 21 1 0 0 0 0
6 58 1 0 0 0 0
7 21 2 0 0 0 0
8 29 1 0 0 0 0
8 34 1 0 0 0 0
9 32 2 0 0 0 0
10 36 2 0 0 0 0
11 41 1 0 0 0 0
11 73 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 48 1 0 0 0 0
13 36 1 0 0 0 0
13 71 1 0 0 0 0
13 72 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 43 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 57 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
37 39 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-5-[(3-methylbutylamino)methyl]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C28H32N2O11/c1-13(2)9-10-30-12-28(38)24(34)21(33)23(26(36)37)41-27(28)39-16-7-8-17-18(11-16)40-22(25(29)35)19(20(17)32)14-3-5-15(31)6-4-14/h3-8,11,13,21,23-24,27,30-31,33-34,38H,9-10,12H2,1-2H3,(H2,29,35)(H,36,37)/t21-,23+,24+,27-,28-/m1/s1
4.3 InChlKey
MCZKOLVLPQCMJY-QJFRPMKVSA-N
4.4 Canonical SMILES
CC(C)CCNC[C@]1([C@H]([C@@H]([C@H](O[C@H]1OC2=CC3=C(C=C2)C(=O)C(=C(O3)C(=O)N)C4=CC=C(C=C4)O)C(=O)O)O)O)O
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
