3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.2421 0.5992 -0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -4.0148 0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 2.8800 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 -1.9335 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 -2.0493 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -0.6380 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 -2.4890 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 -2.3119 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 -0.7237 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -2.7942 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 0.5301 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 0.4962 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 -2.4183 -2.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 -2.0687 2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 1.7295 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8743 1.8028 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3102 0.4324 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 2.9063 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 1.6097 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 1.3631 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 2.8427 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 1.0233 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 1.7431 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8830 -0.0115 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6003 1.4280 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 -0.3266 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0999 0.3932 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -1.8724 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6750 -3.5235 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 -3.3553 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 -1.6964 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -3.1077 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 -2.7067 -3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 -1.4090 -2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 -2.2350 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 -2.7537 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1311 -1.0406 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -0.5172 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 3.8793 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8257 2.4368 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 1.1702 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 1.5664 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 3.7566 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 2.5500 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 -0.5579 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2689 1.9883 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6318 -1.1266 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1577 0.1491 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 10 2 0 0 0 0
3 16 2 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-diethyl-4-phenylmethoxybenzo[g]indole-2,5-dione
4.2 InChl
InChI=1S/C23H21NO3/c1-3-23(4-2)18-19(24-22(23)26)16-12-8-9-13-17(16)20(25)21(18)27-14-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
4.3 InChlKey
OEWZCENSPLZNPQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C2=C(C(=O)C3=CC=CC=C3C2=NC1=O)OCC4=CC=CC=C4)CC
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
