3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-1.9553 -3.5651 1.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 0.5463 1.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9208 0.8193 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 -0.7795 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 -0.3726 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -1.3834 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2144 1.5636 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 -0.3630 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 2.0226 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7960 -1.4824 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3518 -2.7601 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 2.0799 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 0.8326 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6098 2.0747 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 2.0067 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 2.6461 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 -2.8450 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -3.4766 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 1.5976 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 0.8474 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 1.5369 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 0.9822 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 -0.3224 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 -0.7436 -2.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -1.4622 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 1.0635 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 2.3810 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 -1.2783 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 2.9462 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6223 -0.9974 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 -3.2665 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 2.5170 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 2.9320 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9881 3.4444 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 3.1372 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -4.5371 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 0.8423 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 2.0918 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5423 0.6327 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 0.1012 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9889 1.8215 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 2.3161 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9596 0.6959 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 1.1875 2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 1.7058 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8341 -4.4867 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -1.4016 -3.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 0.1089 -3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6866 -1.2837 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 -1.1799 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -2.2977 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 -1.8271 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 2 0 0 0 0
8 28 1 0 0 0 0
9 15 2 0 0 0 0
9 29 1 0 0 0 0
10 17 2 0 0 0 0
10 30 1 0 0 0 0
11 18 2 0 0 0 0
11 31 1 0 0 0 0
12 14 2 3 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(3,7-dimethylocta-2,6-dienyl)-6-methylcarbazol-2-ol
4.2 InChl
InChI=1S/C23H27NO/c1-16(2)6-5-7-17(3)12-13-24-22-11-8-18(4)14-21(22)20-10-9-19(25)15-23(20)24/h6,8-12,14-15,25H,5,7,13H2,1-4H3
4.3 InChlKey
JIWUPAOYMJVXBV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N(C3=C2C=CC(=C3)O)CC=C(C)CCC=C(C)C
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
