3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
-3.9734 2.1296 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9673 -0.4495 0.9882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 -1.1824 -0.8864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 1.5965 -2.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 3.3365 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0825 -1.6513 1.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8408 -3.4827 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 1.0069 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 -0.1134 -1.1889 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 1.5282 1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1949 1.1239 -0.1668 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5131 2.8764 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9232 0.4052 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6873 -0.1912 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 -0.2188 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 1.3019 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 1.0580 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 1.0421 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 -0.1245 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 0.9154 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1749 -1.4158 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 1.2568 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6908 -0.2473 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 0.9471 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 4.0236 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8571 -1.4015 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2097 -2.3821 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 2.2640 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2726 -1.7459 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7041 -1.2093 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 -1.3915 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5693 2.1862 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4175 -2.1173 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1587 -3.7895 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6212 -2.1842 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4461 -1.3964 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 -2.3037 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 1.6506 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3450 1.8806 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1547 3.1327 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 2.7852 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5253 0.6752 3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 -0.5373 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 0.2272 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 0.6636 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 2.3274 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4897 0.6855 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 0.0096 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 1.7040 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5434 4.0945 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 4.9714 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8011 3.9116 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 -2.3163 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5147 0.7598 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4285 -0.7715 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -1.7963 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -1.7235 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1237 -2.1897 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 -1.2860 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5929 2.0277 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5986 2.9848 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9722 2.5203 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9113 -2.9301 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6695 -2.5916 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5859 -4.3905 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1595 -4.2251 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6800 -3.8748 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5748 -3.1160 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1232 -1.4353 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2374 -2.3566 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2276 -0.9700 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9649 -0.5857 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5242 -2.2369 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 14 2 0 0 0 0
4 22 2 0 0 0 0
5 28 2 0 0 0 0
6 37 1 0 0 0 0
6 73 1 0 0 0 0
7 37 2 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 25 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
23 24 2 0 0 0 0
24 32 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 34 1 0 0 0 0
29 35 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 36 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 37 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2S,3R)-3-methyl-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoyl]amino]butanoic acid
4.2 InChl
InChI=1S/C28H36N2O7/c1-7-14(2)24(27(34)29-12-8-9-23(32)33)30-22(31)11-10-19-16(4)21-13-20-15(3)18(6)36-25(20)17(5)26(21)37-28(19)35/h13-14,24H,7-12H2,1-6H3,(H,29,34)(H,30,31)(H,32,33)/t14-,24+/m1/s1
4.3 InChlKey
DYAPEIDAAZHMCK-SHACYNPGSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NCCCC(=O)O)NC(=O)CCC1=C(C2=C(C(=C3C(=C2)C(=C(O3)C)C)C)OC1=O)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
