3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-3.4167 -1.7270 0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 3.2311 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9186 -1.6798 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4768 1.2441 0.4624 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 0.0807 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 -0.9383 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 -0.3494 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 -0.1428 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8168 1.0123 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5784 0.9598 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -1.4485 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 -2.2481 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 -0.8516 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 1.8994 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -2.4871 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 0.0232 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 1.3781 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 1.4019 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 1.4131 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6891 -0.4918 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6096 0.9342 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4512 1.8687 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 -3.0821 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 2.1512 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 0.6628 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 1.8427 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -3.0678 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 -1.9100 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 -3.5176 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 2.0446 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 1.7666 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5161 0.2378 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 3.6618 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 0.3498 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3917 0.2834 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 1.7896 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 1.0464 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7609 2.2210 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1288 2.6930 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 -3.1206 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 -3.7445 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 -3.4209 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 14 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 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 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 32 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
4.2 InChl
InChI=1S/C19H19NO3/c1-11(2)4-5-14-17(23-3)7-6-13-15-8-12(10-21)9-16(22)19(15)20-18(13)14/h4,6-10,20,22H,5H2,1-3H3
4.3 InChlKey
FFTDFKIEFZFWNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1NC3=C2C=C(C=C3O)C=O)OC)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
