3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 46 0 0 0 0 0 0 0999 V2000
-4.2263 1.1219 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1494 -2.0243 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9030 0.8552 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 1.0259 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 -1.3092 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 0.8468 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 2.2340 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8066 -0.0255 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 2.1984 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 0.3735 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2209 0.4220 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9382 -1.1040 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4086 -1.2037 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 0.1089 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 -1.0604 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 3.4331 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 3.3702 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 -1.8556 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 4.6171 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4993 4.5855 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -2.3156 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 0.3382 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 -1.6503 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3275 -3.2484 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 -2.0849 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1128 -0.7723 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7358 -3.0396 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 -3.8372 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 2.0212 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 3.4994 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 3.3776 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 5.5746 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0548 5.5198 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 -3.3223 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 1.3441 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5230 -1.0479 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -3.8859 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2874 -2.9266 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1894 -0.6211 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 -3.5011 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6871 -4.9193 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 8 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 16 2 0 0 0 0
9 17 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 22 2 0 0 0 0
15 18 1 0 0 0 0
15 23 2 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 24 2 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 25 1 0 0 0 0
21 34 1 0 0 0 0
22 26 1 0 0 0 0
22 35 1 0 0 0 0
23 27 1 0 0 0 0
23 36 1 0 0 0 0
24 28 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 28 2 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6E)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-one
4.2 InChl
InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19+
4.3 InChlKey
DXENDDMPDZMHSQ-FMQUCBEESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C(=C3C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)N2
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=O)/C(=C\3/C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)/N2
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白花前胡 |
Whiteflower Hogfennel |
Peucedanum praeruptorum |
| 大青叶 |
Isatis leaf |
Folium Isatidis |
| 蓼蓝叶 |
Indigoplant Leaf |
Polygonum tinctorium |
| 马兰叶 |
Common Baphicacanthus Leaf |
Baphicacanthus cusia [Syn. Strobilanthes cusia ] |
| 欧洲菘蓝 |
Dyers Woad |
Isatis tinctoria |
7. 相关靶点
8. 相关疾病
