3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.4229 1.0621 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 0.8134 -0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 -1.6350 -1.1827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 1.2327 1.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 0.0975 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7534 0.5004 -0.8532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -0.2947 0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 -1.6265 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0651 -0.8866 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 -1.0320 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -1.3871 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 0.2938 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 0.1086 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6962 0.9321 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1592 0.5379 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 1.3684 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -1.1392 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 -1.7276 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -3.0476 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7698 0.2257 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6000 -1.1043 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 2.3594 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 2.6204 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 0.2615 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2381 1.4665 -1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -0.9157 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 -2.4594 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 -0.7155 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 1.5690 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9498 1.1927 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -2.7679 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 0.0840 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2951 -3.4155 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3649 -3.7291 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 -3.1381 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 -1.6693 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 2.6166 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 3.0216 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 2.5717 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 2.8770 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5020 3.4707 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 2.4891 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 2.2582 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 0.7431 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 1.9168 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6802 0.1967 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 15 2 0 0 0 0
5 24 1 0 0 0 0
5 46 1 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 28 1 0 0 0 0
14 20 2 0 0 0 0
14 22 1 0 0 0 0
16 23 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
4.2 InChl
InChI=1S/C18H21NO6/c1-5-13(17(21)22)19-15(20)8-12-9(2)11-6-7-14(24-4)10(3)16(11)25-18(12)23/h6-7,13H,5,8H2,1-4H3,(H,19,20)(H,21,22)/t13-/m1/s1
4.3 InChlKey
RYZJEZHEFUARDP-CYBMUJFWSA-N
4.4 Canonical SMILES
CC[C@H](C(=O)O)NC(=O)CC1=C(C2=C(C(=C(C=C2)OC)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
