3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
1.5627 0.1614 2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 1.1693 2.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 0.1462 -0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0514 -1.6953 -0.8084 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 -0.1453 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0826 0.4302 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 -0.1876 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 -0.7894 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 1.5242 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6612 0.4837 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 0.4911 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6662 -0.4849 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 -1.5258 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0939 -2.1333 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 2.0360 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0239 1.8265 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 -0.1765 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 -3.2874 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 2.9916 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 -2.2242 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 1.5544 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 2.1498 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3568 1.1621 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2646 -4.5323 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5955 3.4659 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9032 -3.4690 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9670 2.0285 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 -4.6231 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4352 2.9842 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 0.6688 3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -1.2231 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 1.5134 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 0.2862 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -0.9059 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -0.4313 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0764 1.6232 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 2.2316 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 -2.3736 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 -2.5805 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 2.6113 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7858 -0.9448 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 -3.2299 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 3.3765 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -1.3519 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 0.8393 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6609 3.1838 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4004 1.4355 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.4309 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9598 4.2107 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 -3.5401 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6185 1.6599 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 -5.5923 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4528 3.3549 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 0.3367 3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2155 0.2734 4.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 1.7627 3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 30 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
12 17 2 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 26 2 0 0 0 0
20 44 1 0 0 0 0
21 27 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-(dibenzylamino)-3-(1H-indol-3-yl)propanoate
4.2 InChl
InChI=1S/C26H26N2O2/c1-30-26(29)25(16-22-17-27-24-15-9-8-14-23(22)24)28(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h2-15,17,25,27H,16,18-19H2,1H3/t25-/m0/s1
4.3 InChlKey
HHVOOJDLCVOLKI-VWLOTQADSA-N
4.4 Canonical SMILES
COC(=O)C(CC1=CNC2=CC=CC=C21)N(CC3=CC=CC=C3)CC4=CC=CC=C4
4.5 lsomeric SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)N(CC3=CC=CC=C3)CC4=CC=CC=C4
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
