3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.1998 -0.7269 -0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 1.6962 -0.4637 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 0.3802 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 0.3470 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 -0.7714 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 1.6877 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8789 -0.8955 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -1.2082 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 -1.9925 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 2.4937 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -0.4897 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 -2.0558 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6435 0.6917 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 -1.0123 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 1.3593 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 -0.3447 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8458 0.8411 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 2.0247 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7631 2.0273 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7232 -1.0547 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 -2.2876 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -0.9594 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1692 -2.9154 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 3.5626 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 -3.0171 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8812 1.1055 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 -1.9340 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0392 2.2831 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3828 -0.7477 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7929 1.3611 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
6 19 1 0 0 0 0
7 12 2 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-phenylmethoxy-1H-indole
4.2 InChl
InChI=1S/C15H13NO/c1-2-5-12(6-3-1)11-17-14-8-4-7-13-9-10-16-15(13)14/h1-10,16H,11H2
4.3 InChlKey
DIGZMTAFOACVBW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=CC3=C2NC=C3
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
