3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-5.3687 1.3730 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 -0.3037 0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 0.4440 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 -1.5915 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6560 -0.3909 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 -1.6776 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 0.1978 1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 1.7854 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 0.1405 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 -2.6765 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -2.9104 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 0.7633 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1980 1.4801 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 2.2887 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -3.8870 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 -4.0044 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 2.1067 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 -0.0657 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 2.0324 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 2.6308 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 0.4584 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3506 1.8067 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 -0.6134 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.9518 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 2.4237 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 -0.4972 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0958 -2.6131 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 -3.0179 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 3.3280 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 -4.7504 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 -4.9558 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 2.7706 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -1.1114 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6675 3.0931 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 3.6817 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 -0.1820 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 2.2153 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 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 8 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 2 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-benzylcarbazole-3-carbaldehyde
4.2 InChl
InChI=1S/C20H15NO/c22-14-16-10-11-20-18(12-16)17-8-4-5-9-19(17)21(20)13-15-6-2-1-3-7-15/h1-12,14H,13H2
4.3 InChlKey
GSNXZYWQXATWRX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C=O)C4=CC=CC=C42
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
