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
-1.5402 2.5171 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8619 -0.9702 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2031 -1.9460 -0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4120 -2.6332 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 -1.2922 -1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0135 -3.3758 0.7136 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7131 -2.2887 -0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -1.4611 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 3.5213 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7162 3.1573 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 1.8073 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 0.7975 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 1.2085 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 4.8120 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 3.7425 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 -0.5804 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 -1.5480 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 0.2603 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2466 -1.1048 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -2.9675 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 -3.2970 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2542 -2.2987 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 -4.0246 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 -1.8852 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 -1.1305 -0.1038 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1716 -1.5135 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1424 0.1027 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 1.3225 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 -2.3049 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4929 2.1955 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 1.5763 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6863 3.3224 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 2.7031 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 3.5761 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4946 3.9295 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 3.0955 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 1.8950 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9578 1.4822 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 4.6771 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 5.6509 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0547 5.0839 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 4.5204 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 2.8275 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 4.0406 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 0.6015 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 -4.3357 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -4.0251 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 -3.9145 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3442 -5.0265 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 -2.8867 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -1.1914 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5590 -0.9350 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1584 0.3331 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2499 -0.1132 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.7029 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 2.0068 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 0.9059 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 4.0014 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6288 2.9000 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 4.4522 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 -4.1054 0.8127 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 24 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 25 1 0 0 0 0
8 26 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 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 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
(2S)-3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C26H27NO7/c1-15-11-22(29)33-24-17-9-10-26(2,3)34-19(17)13-20(23(15)24)32-14-21(28)27-18(25(30)31)12-16-7-5-4-6-8-16/h4-8,11,13,18H,9-10,12,14H2,1-3H3,(H,27,28)(H,30,31)/t18-/m0/s1
4.3 InChlKey
RNQGLADNZZASLE-SFHVURJKSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)(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
