3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-2.8213 -3.0891 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 1.3249 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 0.6223 -0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 3.3835 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 1.4413 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 0.6859 3.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4500 1.4763 2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2703 0.4284 0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0512 -3.6726 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2746 -2.9395 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 -1.4593 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8809 -0.8853 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 -1.7230 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0540 -5.1184 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0381 -3.7043 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6785 0.5055 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 1.0808 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 -1.1768 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 0.2086 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 2.5533 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 3.3159 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 2.7053 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 3.1214 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4454 4.8182 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 0.2571 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2901 0.7835 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 0.8020 0.6203 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4175 -0.2090 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3118 1.0454 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 0.2264 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0974 -1.5526 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1214 -0.7071 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 -2.4861 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8109 -2.0632 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2097 -3.3927 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 -3.0255 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9921 -0.9403 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5315 -1.3138 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 -5.1406 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -5.6604 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 -5.6641 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9475 -4.1662 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 -2.7024 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 -4.2702 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6639 -1.8532 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4870 2.8427 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 2.8199 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 4.2137 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 5.2186 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 5.1570 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4292 5.2758 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 -0.8309 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 0.6802 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 1.7709 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -0.1297 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6708 1.2800 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 -1.9108 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9098 -0.3781 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5601 -3.5426 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3578 -2.7902 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 0.8269 3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 61 1 0 0 0 0
7 29 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-phenyl-2-[[2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetic acid
4.2 InChl
InChI=1S/C26H27NO7/c1-14-15(2)25(31)33-23-17-10-11-26(3,4)34-18(17)12-19(21(14)23)32-13-20(28)27-22(24(29)30)16-8-6-5-7-9-16/h5-9,12,22H,10-11,13H2,1-4H3,(H,27,28)(H,29,30)/t22-/m1/s1
4.3 InChlKey
NOHZAMDNJBVHTA-JOCHJYFZSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)N[C@H](C4=CC=CC=C4)C(=O)O)(C)C)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
