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
-1.8460 2.5959 0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -2.3407 -0.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 1.5198 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -0.5431 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 0.8113 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 -0.6318 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 0.6709 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 -1.4935 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5383 1.2655 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 -1.0546 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 0.3051 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -1.7040 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4012 0.9576 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -2.0568 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 -1.4331 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -0.1212 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0836 3.2527 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 2.5283 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 -2.5549 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 0.6320 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 -2.7327 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 1.9793 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 -2.9916 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 -1.6873 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 -2.2568 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 0.0679 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9398 2.8042 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 3.2046 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 4.3027 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9695 -1.4970 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1-methoxy-9H-carbazol-3-yl)methanol
4.2 InChl
InChI=1S/C14H13NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-7,15-16H,8H2,1H3
4.3 InChlKey
KNKVHLASDDREQS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1NC3=CC=CC=C32)CO
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
