3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-2.5528 1.4750 -0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 0.4707 2.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -2.5772 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 -0.3945 1.4819 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7093 3.6175 -0.6132 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8146 3.4031 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 0.3030 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3018 -0.4891 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 -0.2660 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.1552 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 0.1154 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 1.7973 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 -0.6459 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 -0.5885 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3293 -1.9644 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 -2.0754 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 -2.6857 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 2.2980 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1669 -0.4245 -2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 -1.1910 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 -0.6910 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -0.9739 -2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -1.3532 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 2.6851 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3726 -0.4324 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -0.1485 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 -2.5792 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 -2.2225 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4846 -3.7358 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -2.6451 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3423 -0.1308 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -1.4896 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 -0.1262 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9584 -1.7639 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 -0.4089 3.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -1.1094 -3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 -1.7788 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 3.8863 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 4.3170 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 24 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
11 14 1 0 0 0 0
12 18 2 0 0 0 0
12 24 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carbonitrile
4.2 InChl
InChI=1S/C18H15N3O3/c1-21-12-6-3-2-5-10(12)18(17(21)23)11(9-19)16(20)24-14-8-4-7-13(22)15(14)18/h2-3,5-6H,4,7-8,20H2,1H3
4.3 InChlKey
VXTHFLXWLSPJSP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C3(C1=O)C(=C(OC4=C3C(=O)CCC4)N)C#N
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
