3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
0.0008 1.8468 1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 -1.6599 -0.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 4.0264 2.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 -2.1122 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7731 -1.9798 -0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 1.1521 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2582 0.2939 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 0.3292 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 2.2979 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 -1.0427 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -1.0096 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 3.4927 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 0.8123 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 0.8832 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 3.2127 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0614 2.2997 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -1.8382 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 -1.7729 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5634 -1.3085 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -1.2083 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6709 0.0164 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 0.1194 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 4.7245 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 3.5303 -2.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 4.7345 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0222 -1.5684 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 -3.4975 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0714 -1.3998 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6971 -3.3596 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5869 -0.7752 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 -4.3897 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3606 -1.4003 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5761 -3.4495 -2.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 1.8465 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 1.9204 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 1.3731 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 -2.8633 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -2.8019 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6107 0.4924 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 0.6224 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 5.6517 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1051 3.5570 -3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 5.6810 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0185 -0.9800 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 -2.3901 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -3.6320 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 -3.8440 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1895 -0.4004 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8528 -1.9952 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 -3.9200 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6154 -3.8861 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 0.0872 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5881 -0.4066 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6701 -1.4038 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 -4.1340 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -5.4354 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 -4.3126 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3288 -2.4190 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 -0.8014 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3601 -0.9959 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 -2.9634 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6666 -2.9746 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 -4.4979 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
5 29 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
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 23 2 0 0 0 0
13 21 2 0 0 0 0
13 34 1 0 0 0 0
14 22 2 0 0 0 0
14 35 1 0 0 0 0
16 24 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 30 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
4.2 InChl
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3
4.3 InChlKey
DZNJMLVCIZGWSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3
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
