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
1.0219 3.7801 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8942 -0.6014 -1.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 0.6412 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 0.8154 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 1.6170 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6797 -0.3709 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 -1.2355 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 1.4104 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 2.8035 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 2.0240 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 3.0072 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 0.7752 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 -0.7892 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -0.4038 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -2.4991 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -0.9607 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 4.2819 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -1.9210 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4090 -2.0500 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7424 -2.8908 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 -1.2515 -2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -1.2366 1.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9880 -1.5144 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -0.7859 3.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -2.6451 1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 2.3717 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 0.8543 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 -0.9991 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8593 2.1804 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 1.3629 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -0.1449 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 -3.1545 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -0.1286 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0129 -1.4702 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2290 5.1376 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0738 4.2868 2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 4.4176 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8947 -2.3181 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 -2.7872 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3417 -2.3753 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1613 -3.8664 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5001 -1.7207 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -0.7083 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -2.0526 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 4.5497 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -0.4180 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -0.3175 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9340 0.0032 3.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -1.4782 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 -2.8255 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 -2.4169 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 -3.5668 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 45 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 28 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 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 15 2 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 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 46 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
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-9H-carbazol-2-ol
4.2 InChl
InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12+
4.3 InChlKey
JSSIAXXILAGJKE-FOWTUZBSSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)CC=C(C)CCC=C(C)C)NC3=CC=CC=C32
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)NC3=CC=CC=C32
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
