3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
5.6772 -0.6520 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7397 -0.6654 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 1.2789 -0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -0.9186 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1848 0.1339 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 -2.3098 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 -0.3947 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 -2.5146 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6342 -0.0140 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 0.9852 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -1.3357 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 2.6182 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -0.9535 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 1.0675 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 1.8323 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -1.5427 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4258 -0.1170 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 3.4366 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 1.2541 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 -0.4573 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 0.8417 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 -2.0611 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5735 0.4881 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 -3.0453 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 -2.4863 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 -3.4235 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 -2.6801 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 3.1178 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 2.5749 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3695 -2.0245 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 2.0951 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 2.9031 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 -2.5501 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 2.9324 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 4.4038 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 3.6311 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1489 1.8911 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 1.7237 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -2.3141 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3374 -2.6153 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3369 -2.3620 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4231 1.0159 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6110 0.1380 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4520 1.1466 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 21 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-ethyl-3,8-dimethoxy-5,6-dihydrobenzo[a]carbazole
4.2 InChl
InChI=1S/C20H21NO2/c1-4-21-19-10-7-15(23-3)12-18(19)17-8-5-13-11-14(22-2)6-9-16(13)20(17)21/h6-7,9-12H,4-5,8H2,1-3H3
4.3 InChlKey
ZOSCVFAGFPRNAN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)OC)C3=C1C4=C(CC3)C=C(C=C4)OC
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
