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
-0.1542 1.9769 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 -0.6915 -0.8709 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 1.8480 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 -0.3790 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1937 -0.1791 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 -0.2470 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 0.1637 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5128 -0.2306 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 0.6499 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 -0.3862 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -0.6993 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3192 -0.9998 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 -0.1251 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 -0.4251 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 0.8076 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 1.3612 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5321 -1.5972 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 0.9197 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 -1.5066 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 -0.2603 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1004 -1.0678 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 0.6910 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3580 0.9358 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 -0.7295 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7900 -1.2547 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2749 0.1235 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 1.6825 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5160 0.6635 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3817 -0.8812 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 -0.3156 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5635 -2.0578 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 2.8237 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 -2.5628 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3066 1.8800 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5264 -2.4109 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 -0.2185 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
4.2 InChl
InChI=1S/C17H16N2O/c20-17-14(13-6-2-4-8-16(13)19-17)10-12-9-11-5-1-3-7-15(11)18-12/h2,4,6,8-10,18H,1,3,5,7H2,(H,19,20)/b14-10-
4.3 InChlKey
PEQAQVCHUDMZPB-UVTDQMKNSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C=C(N2)C=C3C4=CC=CC=C4NC3=O
4.5 lsomeric SMILES
C1CCC2=C(C1)C=C(N2)/C=C\3/C4=CC=CC=C4NC3=O
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
