3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.1485 -1.6147 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3156 -0.3597 -1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2548 -2.2814 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 -2.6004 1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2519 0.6758 1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 -2.8723 -0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1455 0.8723 2.0654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7445 0.6339 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1902 0.9167 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -0.0571 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -0.6231 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -0.0392 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 1.5585 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 -0.9727 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5236 0.0765 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 -0.7304 0.1041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5585 1.2257 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 -1.3979 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6425 2.3115 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 0.2498 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4209 0.5399 1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 0.8370 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -2.1620 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 0.5832 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4510 1.4440 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7873 1.7411 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1342 2.0447 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 2.5574 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -1.9701 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2614 -0.7027 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 -0.8845 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9132 0.7638 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 1.9630 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6982 2.4961 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 2.5061 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 3.0575 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 0.0782 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 0.6067 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 1.6802 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3214 2.2066 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9368 2.7481 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3310 -3.5299 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5433 1.0019 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 42 1 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 24 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 30 1 0 0 0 0
17 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]oxy-2-phenylacetic acid
4.2 InChl
InChI=1S/C20H16O7/c1-11-14-8-7-13(9-16(14)27-20(25)15(11)10-17(21)22)26-18(19(23)24)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3,(H,21,22)(H,23,24)/t18-/m1/s1
4.3 InChlKey
NQHVNLINTKEZCO-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)O[C@H](C3=CC=CC=C3)C(=O)O)CC(=O)O
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
