3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-3.2255 0.2511 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 -2.5257 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 3.9587 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 -1.3833 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 -1.0504 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 -2.1462 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 -2.1693 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 -0.7771 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 0.3409 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 -0.5122 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 0.7770 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2085 -0.9788 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 -1.3094 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3489 1.6413 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 0.6567 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0283 1.8735 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -0.7035 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 1.5836 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 -1.1884 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 2.7979 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 1.1149 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -0.2514 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -1.9452 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 -3.1327 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 -2.7973 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 -2.6102 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 -0.1815 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 -0.7364 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7505 -1.9240 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 -0.5331 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 -2.2824 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -1.2752 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 -2.3895 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4333 2.8814 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 2.6522 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3234 2.6128 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5404 1.8260 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0226 -0.5892 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 -3.0246 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 19 1 0 0 0 0
2 39 1 0 0 0 0
3 20 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-hydroxy-3,3-dimethyl-2,11-dihydro-1H-pyrano[3,2-a]carbazole-5-carbaldehyde
4.2 InChl
InChI=1S/C18H17NO3/c1-18(2)7-6-12-15-13(8-10(9-20)17(12)22-18)11-4-3-5-14(21)16(11)19-15/h3-5,8-9,19,21H,6-7H2,1-2H3
4.3 InChlKey
LEHKDDNGOZAMCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C(=CC3=C2NC4=C3C=CC=C4O)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
