3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
5.4852 1.2242 -0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 2.0896 1.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 2.9353 -1.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 -2.8449 -2.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 0.0029 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 1.1303 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -1.3525 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 0.4154 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 1.4565 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 -2.5818 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 2.0575 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1132 -1.4983 -1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 2.5927 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -3.5311 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 1.0172 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 0.1629 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 0.8926 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 -3.0235 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 3.1953 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5957 -4.9054 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 1.3910 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 0.5367 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9707 1.4848 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 -4.3952 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 1.1506 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3378 2.6184 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 -5.3200 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 1.5406 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8743 1.5585 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -0.1934 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 2.1837 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -0.8028 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 3.7204 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -3.2739 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 1.2084 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -0.2787 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 0.0083 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -2.3173 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 4.0779 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 -5.6261 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 1.8684 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 0.3372 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6660 1.0539 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -4.7417 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 3.0620 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1035 -6.3807 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 1.2458 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4408 1.0269 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0089 2.6397 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 28 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 22 2 0 0 0 0
16 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 27 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 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
methyl 4-[bis(1H-indol-3-yl)methyl]benzoate
4.2 InChl
InChI=1S/C25H20N2O2/c1-29-25(28)17-12-10-16(11-13-17)24(20-14-26-22-8-4-2-6-18(20)22)21-15-27-23-9-5-3-7-19(21)23/h2-15,24,26-27H,1H3
4.3 InChlKey
BBAOKSZCULLDIW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54
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
