3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-4.1837 -0.7268 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 2.3698 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1822 -0.7820 2.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 3.8330 -1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9007 0.4877 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5183 -1.9135 -0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -0.0199 -0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 -0.0614 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 0.4487 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 1.3938 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 0.8368 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 -0.1703 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1476 1.3358 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1502 -1.1207 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8232 1.0555 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 0.8515 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1499 -0.6869 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 -0.1826 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0029 1.4321 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 2.3970 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 3.0257 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 2.9302 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 0.9065 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 2.2831 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 0.8364 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 -1.4497 -0.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8556 -1.8200 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 -2.0284 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 -2.1181 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 -1.4795 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3753 -3.1111 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -2.0128 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0989 -3.6445 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 -3.0953 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -0.4078 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1259 0.9453 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6601 1.5343 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 2.3749 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 -1.9662 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9179 -0.7076 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6430 -1.5352 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3406 0.6464 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 1.7989 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 1.5717 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -1.4779 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1777 3.0890 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 4.0738 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7707 1.4042 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 1.0691 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -0.1545 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 2.7881 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5362 2.3236 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -1.6068 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 0.3859 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 -2.6880 2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -2.1723 4.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 -1.4507 4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 -1.7122 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -3.2003 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -0.6652 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -3.5479 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 -1.5899 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 -4.4862 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1536 -2.3508 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 -3.5096 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 22 2 0 0 0 0
5 25 2 0 0 0 0
6 29 1 0 0 0 0
6 64 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 17 2 0 0 0 0
13 16 1 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 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)propanamide
4.2 InChl
InChI=1S/C27H31NO6/c1-16-18(10-11-23(30)28-20(15-29)17-8-6-5-7-9-17)26(31)33-25-19-12-13-27(2,3)34-21(19)14-22(32-4)24(16)25/h5-9,14,20,29H,10-13,15H2,1-4H3,(H,28,30)/t20-/m1/s1
4.3 InChlKey
YHFGRDLCPIWUFD-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CCC(=O)N[C@H](CO)C4=CC=CC=C4
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
