3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-2.1968 -3.9402 -1.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -3.6901 0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 2.2575 -4.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5812 1.1052 3.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6817 1.9913 4.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -2.0613 -0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 -2.0696 0.1851 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 0.5715 0.9088 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 -1.9646 -0.7952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7253 -0.8212 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -3.2085 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -0.9223 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 -3.3100 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -0.7896 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 0.3210 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -2.1666 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 -0.6070 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 1.1597 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -3.2626 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0585 1.1075 2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3132 0.6946 -2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 2.3579 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 -1.1585 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 1.8903 -2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5669 0.8786 2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 2.7077 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6076 -0.2156 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2534 1.3793 3.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6086 0.7842 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 1.3785 -5.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7829 1.0855 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3825 1.4298 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7313 2.0325 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3308 2.3769 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5052 2.6782 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0579 -1.8227 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -0.5938 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 0.0369 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -4.1522 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -3.1337 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 -0.9983 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 0.0124 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -4.1498 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 -3.5393 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 -2.0985 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5380 -3.1488 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -1.2149 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6303 0.6413 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8226 2.1766 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7162 0.0255 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4473 3.0016 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3944 -1.2574 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 -0.1934 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0066 1.3942 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 3.6340 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 -4.7795 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2931 -0.1699 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8435 1.2940 -4.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 0.4022 -5.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 1.8249 -6.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 0.6238 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2609 1.2068 2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0152 1.4477 4.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8642 2.2711 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9335 2.8798 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2429 3.4164 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 56 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 30 1 0 0 0 0
4 28 1 0 0 0 0
4 63 1 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 1 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 35 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-5-methoxyindol-1-yl]propanoic acid
4.2 InChl
InChI=1S/C27H31N3O5/c1-35-21-9-10-24-22(18-21)23(19-30(24)13-11-25(31)32)26(27(33)34)29-16-14-28(15-17-29)12-5-8-20-6-3-2-4-7-20/h2-10,18-19,26H,11-17H2,1H3,(H,31,32)(H,33,34)/b8-5+/t26-/m1/s1
4.3 InChlKey
IKFYRUCZQPCYNP-OZJHFHSKSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N(C=C2[C@H](C(=O)O)N3CCN(CC3)C/C=C/C4=CC=CC=C4)CCC(=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
