3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.8940 1.3046 -1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 3.1768 0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 0.3909 -3.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 1.0610 1.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -1.0049 -2.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 -2.9551 -1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9998 0.2831 -0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -0.2303 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 -0.7333 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3806 -1.5765 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 0.2688 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 -0.7625 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 0.0446 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 1.0171 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3170 1.5154 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 0.5757 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 1.2555 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 2.2375 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5048 2.4691 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0645 1.9769 1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 2.6506 -0.0326 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2826 -1.1085 -0.2172 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1067 1.2616 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 3.5983 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -1.8283 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8853 -1.8047 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8115 -1.4885 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -2.8146 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -2.1530 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -3.4791 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -3.1484 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 -1.0450 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 0.5661 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9683 0.1219 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6046 -1.3166 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4051 -1.9412 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 -2.4597 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7676 -0.0745 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 -1.4561 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6636 0.8847 2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 2.6199 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 2.1488 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5470 2.6211 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 -1.1217 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 0.5402 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 4.5940 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 3.7207 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 3.2297 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6874 -0.7447 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -3.0810 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 -1.9225 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 -4.2554 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -3.6705 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3753 -1.4636 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 23 2 0 0 0 0
5 26 1 0 0 0 0
5 54 1 0 0 0 0
6 26 2 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]-2-phenylacetic acid
4.2 InChl
InChI=1S/C24H23NO6/c1-14(22(26)25-21(23(27)28)15-7-3-2-4-8-15)30-16-11-12-18-17-9-5-6-10-19(17)24(29)31-20(18)13-16/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3,(H,25,26)(H,27,28)/t14?,21-/m0/s1
4.3 InChlKey
SVYPFMPUTFLZBK-YNNZGITBSA-N
4.4 Canonical SMILES
CC(C(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)OC2=CC3=C(C=C2)C4=C(CCCC4)C(=O)O3
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
