3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
-3.5861 1.1447 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 1.8185 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 -1.6237 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4993 0.0250 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 -0.5094 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6953 -0.3802 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 0.6029 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 0.9062 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 0.1215 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 -1.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8686 -1.3495 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 -1.5502 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 1.8920 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 2.0288 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 0.1794 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 0.1810 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 0.7455 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -2.0755 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -0.0451 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 -1.4349 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 0.5939 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 -2.5772 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 -2.2138 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -2.5493 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 2.7782 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 3.0266 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1581 -0.5872 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 0.1152 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 1.1639 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 0.1180 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1438 -0.5855 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8452 1.1656 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 1.8304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 -3.1582 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1295 -2.0462 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5043 -0.0738 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 21 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 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
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-dimethyl-11H-pyrano[3,2-a]carbazole-8-carbaldehyde
4.2 InChl
InChI=1S/C18H15NO2/c1-18(2)8-7-13-16(21-18)6-4-12-14-9-11(10-20)3-5-15(14)19-17(12)13/h3-10,19H,1-2H3
4.3 InChlKey
QTXCJUWYNICVSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC3=C2NC4=C3C=C(C=C4)C=O)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
