3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-1.2047 0.8829 0.2889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6381 -0.9589 0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0371 4.1883 -0.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 1.4204 -1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 -1.0610 2.0776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 -0.6054 0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 -1.8884 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 -2.3565 -2.2518 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0254 -3.5752 -0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4082 -3.6416 -1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2400 -1.9965 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1525 -3.1588 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -1.4812 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -1.1983 -2.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -4.9182 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 -0.1494 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 0.9013 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 0.0522 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 2.1384 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 1.3068 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 2.3744 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 3.0282 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 2.1607 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 2.5579 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 1.7259 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 0.7180 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7884 1.9699 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 1.1831 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 -0.0688 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 0.1637 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 2.3499 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 -0.7155 3.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 -1.3483 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 -2.5485 -3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8226 -2.8271 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0970 -4.4861 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 -3.8404 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -1.0651 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0250 -2.7637 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -3.9539 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 -3.0454 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -1.3831 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -2.2581 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 -1.4589 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -0.3045 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -0.9342 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -5.7151 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -5.2024 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 -4.8638 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3870 1.4576 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8795 3.3395 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 -0.6343 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 3.5759 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7385 0.5348 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 2.7613 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8311 2.4190 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3511 2.0085 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 3.3408 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 0.0487 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1163 -0.3587 3.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 -1.6119 4.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2999 -0.8016 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6978 -1.5837 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -2.2908 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 52 1 0 0 0 0
3 22 2 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C26H31NO6/c1-15-8-16(2)13-27(12-15)14-19-20(28)7-6-18-24(29)21(33-25(18)19)9-17-10-22(30-3)26(32-5)23(11-17)31-4/h6-7,9-11,15-16,28H,8,12-14H2,1-5H3/b21-9-/t15-,16-/m0/s1
4.3 InChlKey
SOWGZLUYFLHDDA-WACDNTCMSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H](CN(C1)CC2=C(C=CC3=C2O/C(=C\C4=CC(=C(C(=C4)OC)OC)OC)/C3=O)O)C
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
