3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.9409 -0.1651 -0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 -0.1397 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9740 1.7709 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 0.9971 -1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 1.2034 2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 2.1733 1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 0.4201 0.7902 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 -0.0521 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 1.3833 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -0.7512 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 -0.7695 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2951 2.2324 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 -2.8111 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 -2.1203 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 -2.1352 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 1.9557 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 0.9996 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1142 -0.2170 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.0255 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 2.2556 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8860 1.2125 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1553 -4.2697 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 0.4700 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 0.4996 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5260 -1.3237 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3229 1.5394 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3375 -0.3998 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 -2.2230 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2704 -1.7610 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 3.2701 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 2.0046 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1321 -2.6690 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.6584 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8153 3.0132 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 1.8715 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 0.2914 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 -1.2511 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8896 1.2600 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 2.6300 -2.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 2.9145 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 -0.0541 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 -4.5265 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9606 -4.5728 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 -4.8492 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 1.5578 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.7086 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0432 -0.0401 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3153 -3.2826 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9242 -2.4611 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 1.5393 3.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 26 1 0 0 0 0
5 50 1 0 0 0 0
6 26 2 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
12 20 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 35 1 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
4.2 InChl
InChI=1S/C22H21NO6/c1-3-14-11-19(25)29-17-10-13(2)9-16(20(14)17)28-12-18(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)/t21-/m1/s1
4.3 InChlKey
HLZDGQVMTFNNGF-OAQYLSRUSA-N
4.4 Canonical SMILES
CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)N[C@H](C3=CC=CC=C3)C(=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
