3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-2.6261 5.0724 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 1.1182 1.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -2.2002 1.9933 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 0.1466 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 0.3431 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -0.8940 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6252 1.4883 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 -0.3523 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -1.5763 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 1.2402 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 -1.2619 1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 0.1530 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -2.4121 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 -1.3660 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -1.5969 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5563 2.2782 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 1.8362 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 -0.3068 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4031 -3.2708 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 -1.8356 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 -2.4510 -1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 3.4963 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 3.0542 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -1.3127 -0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 -3.2742 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 3.8842 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -0.1786 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 1.9545 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0836 -0.9690 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 1.6568 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 -2.6696 2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -1.7863 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0353 -0.9616 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 1.9833 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3674 1.2441 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9056 0.0996 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7858 -3.9121 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 -2.6177 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 -2.4709 -2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 4.1339 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 3.3549 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 -1.6923 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 -3.9297 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4851 5.5154 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 44 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 31 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 27 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 16 2 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 22 1 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
19 25 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[bis(1H-indol-3-yl)methyl]phenol
4.2 InChl
InChI=1S/C23H18N2O/c26-16-11-9-15(10-12-16)23(19-13-24-21-7-3-1-5-17(19)21)20-14-25-22-8-4-2-6-18(20)22/h1-14,23-26H
4.3 InChlKey
QCPDFNWJBQMXLI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)O)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
