3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
3.4165 -1.0322 -0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 2.4492 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -0.8791 1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6334 -0.9873 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8137 1.7459 1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6359 -0.0340 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0972 0.1861 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5620 0.9108 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3400 -0.2381 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 1.0617 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 0.0933 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 -1.0552 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 -0.3148 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 1.3875 -0.9398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2888 0.1881 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 -0.9410 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 0.1300 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5707 -2.0811 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 -1.0176 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 1.0119 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 -2.1436 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 0.3533 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2523 2.3603 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6327 0.7466 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4278 -1.2680 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0396 0.3198 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 -1.2409 -1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7938 0.2880 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 1.1164 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0115 1.8766 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8455 0.6516 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0296 -0.8463 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 0.5061 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 1.9832 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0835 -0.8029 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 0.6814 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 -1.2725 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -2.0215 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 -0.9498 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3459 0.5789 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 1.7211 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 -2.9396 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3481 3.2198 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 -3.0205 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 2.3301 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2579 2.7879 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5757 3.0498 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 -2.0928 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3804 -1.4235 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1338 1.3028 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 -0.4285 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 -0.4749 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 -2.2087 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8629 0.4460 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4434 1.0729 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 24 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 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
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S)-9-hydroxy-1-methylspiro[8,9-dihydrofuro[3,2-f]chromene-7,1'-cyclohexane]-2-yl]-morpholin-4-ylmethanone
4.2 InChl
InChI=1S/C22H27NO5/c1-14-18-16(27-20(14)21(25)23-9-11-26-12-10-23)5-6-17-19(18)15(24)13-22(28-17)7-3-2-4-8-22/h5-6,15,24H,2-4,7-13H2,1H3/t15-/m0/s1
4.3 InChlKey
WTAKOMUOJVZEAE-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=C(OC2=C1C3=C(C=C2)OC4(CCCCC4)C[C@@H]3O)C(=O)N5CCOCC5
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
