3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-3.3566 -1.8291 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3893 1.9131 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6055 0.9735 0.6548 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -0.1208 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 -1.0733 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -0.5157 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9385 0.7612 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 -0.3354 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4540 0.6945 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2128 -2.3042 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -1.5622 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -0.9818 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0411 1.5978 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 -2.5337 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 -0.1566 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 1.1139 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9830 1.6343 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 -0.6631 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 1.8680 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7243 2.8226 -1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3818 1.1407 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 -2.4436 1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 1.8229 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 0.2174 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 1.3060 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 -3.0716 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -1.9735 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 2.5871 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -3.4836 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 2.1961 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 -0.0227 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4586 -0.7096 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7465 -1.6752 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 1.4742 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 3.3013 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 2.2935 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 3.6125 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1478 0.8478 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2636 1.7878 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6690 0.2509 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -3.5207 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9170 -2.2798 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -2.0255 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-2-ol
4.2 InChl
InChI=1S/C19H21NO2/c1-11(2)5-6-14-18(22-4)8-7-13-15-9-12(3)17(21)10-16(15)20-19(13)14/h5,7-10,20-21H,6H2,1-4H3
4.3 InChlKey
XFLPKTCBCLWABD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1O)NC3=C2C=CC(=C3CC=C(C)C)OC
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
