3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
-3.8995 3.8262 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 1.9837 1.2952 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 -2.6723 2.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 0.0189 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 0.6575 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2669 -1.2236 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 1.0559 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 0.3466 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0346 -2.2211 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5912 1.6679 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 -1.4849 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 1.1927 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -3.1451 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 1.7920 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 1.1993 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -0.5765 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5603 -2.4678 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 1.1617 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 -4.3079 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 -0.6188 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -3.6268 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0565 2.7337 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7077 2.1407 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 0.2380 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 -4.5315 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 2.9080 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 3.9535 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 -0.3060 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 2.1962 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 -0.9671 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 2.6936 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -3.1356 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 1.6629 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 0.6530 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 -1.2529 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -1.7735 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7343 1.8282 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 -5.0127 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -1.3290 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 -3.8221 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 3.3286 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3184 2.2307 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 0.1881 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -5.4253 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 4.7263 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 4.2973 1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 3.0288 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 22 1 0 0 0 0
14 33 1 0 0 0 0
15 23 2 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 26 2 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1H-indol-3-yl-(4-methoxyphenyl)methyl]-1H-indole
4.2 InChl
InChI=1S/C24H20N2O/c1-27-17-12-10-16(11-13-17)24(20-14-25-22-8-4-2-6-18(20)22)21-15-26-23-9-5-3-7-19(21)23/h2-15,24-26H,1H3
4.3 InChlKey
ZCCMKJAXOIFTHH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=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
