3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-2.3021 -2.0309 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 -0.5995 -0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 2.6485 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 0.2612 2.1305 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0437 2.2274 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 -2.6883 1.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.1248 -0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 -0.3925 -0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5746 0.3319 0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1154 -1.9043 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 0.3337 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -0.1418 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 -0.3397 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4408 0.6570 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2712 0.2273 -2.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -0.1130 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2062 -1.0047 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0747 0.9322 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 -1.4316 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3809 -0.4214 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 0.1072 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7769 1.3157 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9693 -2.6993 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 1.8139 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -1.7693 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 1.6112 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 2.1146 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8434 -2.8764 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1930 0.6377 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4549 3.0684 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 -0.2689 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8293 -0.0773 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2765 -2.3067 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0616 -2.0793 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0639 -0.9256 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 0.7793 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 -0.1919 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 1.3079 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 0.0498 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 0.0640 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 -1.0601 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 0.6874 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 2.3753 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0347 -2.5071 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 -3.7714 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7219 -2.4603 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 2.2849 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6305 2.6680 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 2.5613 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 -3.3370 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8765 -3.0259 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1923 -3.4013 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2228 0.6583 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4701 3.3133 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2897 3.5529 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7545 3.4981 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 3.5910 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 57 1 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 24 1 0 0 0 0
9 32 1 0 0 0 0
10 23 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 28 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-3-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
4.2 InChl
InChI=1S/C23H27NO6/c1-6-11(2)19(22(26)27)24-18(25)8-7-15-13(4)17-9-16-12(3)10-29-20(16)14(5)21(17)30-23(15)28/h9-11,19H,6-8H2,1-5H3,(H,24,25)(H,26,27)/t11-,19+/m1/s1
4.3 InChlKey
XRGJSCAGGOPVAT-WYRIXSBYSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)O)NC(=O)CCC1=C(C2=C(C(=C3C(=C2)C(=CO3)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
