3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-1.6167 2.0609 2.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -0.5626 2.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2477 -1.4409 -1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 -0.4951 -0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 0.0234 0.7952 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 1.1770 0.7407 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1594 1.6483 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 0.6566 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 2.2777 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 0.0954 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 0.9368 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0906 1.1987 1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 -0.8671 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -0.2538 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 2.6165 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 -2.1088 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3994 1.1657 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 0.8669 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7353 -0.5747 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7172 -0.0323 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0128 2.8606 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 -2.9013 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 2.1408 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -4.1668 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -1.3814 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 -4.9405 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3602 2.2882 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 3.2814 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 -0.3321 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 -1.1671 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -0.6943 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 3.1744 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 -1.8317 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 -2.7408 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 0.6181 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 1.2857 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 3.6149 -2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -3.1722 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2304 -2.2937 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 2.3462 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 -3.9028 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 -4.8116 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1982 -1.0413 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9973 -2.3895 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -5.8420 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 -5.2463 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 -4.3337 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 17 2 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
4.2 InChl
InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3
4.3 InChlKey
PHMRUZIIERITEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCN1C2=CC=CC=C2C3(C1=O)COC4=CC5=C(C=C34)OCO5
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
