3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-1.0095 -0.5169 -1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7375 -0.3135 2.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1114 2.3810 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 3.9967 -1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -0.1595 2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 -2.0640 -1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -1.8236 2.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6089 -4.1911 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 4.5175 1.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1637 -0.0952 -0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1345 0.2684 0.8273 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4590 1.2879 -0.8020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2848 2.1758 0.4482 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1214 1.8059 0.9422 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3995 -0.3447 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8569 -1.2000 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 1.2257 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -0.7503 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 3.6397 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 -0.5041 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 -1.0142 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 -2.3887 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 -1.3213 -1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 1.0054 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9731 1.3898 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -1.0871 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5139 -1.4928 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7179 -2.0165 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 -3.3907 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 0.9485 -3.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 1.3329 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 -3.2048 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 5.8587 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 4.1561 2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 1.1123 -2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0692 -0.3700 2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3361 -2.4611 -3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 -1.2236 1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2251 -5.1685 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 1.7110 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 1.8962 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3140 2.1385 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 -0.0019 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 3.3357 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8060 -0.1115 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 -2.5732 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 -1.6077 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0456 0.8735 -3.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 1.5820 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6497 -1.2613 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 -4.3134 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 0.7760 -4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 1.4639 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 6.0215 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2167 5.9711 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 6.5901 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 4.9903 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 3.9830 3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 3.2757 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3198 1.0686 -3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8360 0.2259 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -0.0164 3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 -1.4346 2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 -1.6012 -3.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2707 -2.8965 -3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 -3.2417 -3.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 -1.2633 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 -1.7646 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 -0.1758 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -5.7114 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -4.6982 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -5.8798 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 43 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 19 2 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 27 1 0 0 0 0
6 37 1 0 0 0 0
7 28 1 0 0 0 0
7 38 1 0 0 0 0
8 32 1 0 0 0 0
8 39 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 23 1 0 0 0 0
20 26 2 0 0 0 0
21 28 1 0 0 0 0
21 45 1 0 0 0 0
22 29 2 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 30 1 0 0 0 0
24 48 1 0 0 0 0
25 31 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
29 51 1 0 0 0 0
30 35 2 0 0 0 0
30 52 1 0 0 0 0
31 35 1 0 0 0 0
31 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C30H33NO8/c1-31(2)28(33)24-25(17-10-8-7-9-11-17)30(18-12-13-20(36-4)21(14-18)37-5)29(34,27(24)32)26-22(38-6)15-19(35-3)16-23(26)39-30/h7-16,24-25,27,32,34H,1-6H3/t24-,25-,27-,29+,30+/m1/s1
4.3 InChlKey
SKYJJPBOOAAPMV-KKPOPCGDSA-N
4.4 Canonical SMILES
CN(C)C(=O)C1C(C2(C(C1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
4.5 lsomeric SMILES
CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5
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
