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
-1.3788 0.9316 1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4430 0.0298 0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 2.4012 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 2.2629 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 -0.6243 -1.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 0.5588 0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -2.1650 -0.5892 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3635 -1.1078 0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0143 -0.9296 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1131 0.2462 0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0949 -1.4107 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 -2.3884 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5736 -0.0418 2.1128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1806 -0.1259 -1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 -0.3027 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9507 -3.1513 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 1.1019 -0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8313 0.1337 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 1.1958 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 -2.8180 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 -0.1613 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8224 0.7272 2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 0.4235 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 1.1544 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 0.8706 1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2474 3.0305 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 -1.6056 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 1.7644 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -2.2265 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0213 -1.6394 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -2.8360 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 -2.4713 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 0.1168 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 -0.6591 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 0.0692 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 -3.6267 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 -3.9419 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8867 0.6195 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 -3.2900 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5206 -3.6005 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -2.1257 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 1.0746 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 1.9759 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2599 1.4961 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8332 0.8260 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 1.3270 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5462 4.0414 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 2.4895 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 3.1095 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 -2.3244 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -2.1566 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7870 -1.1392 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 1.7136 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 2.6289 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 1.8759 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 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
(1S,8S,10S,11R,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one
4.2 InChl
InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20-,21-/m0/s1
4.3 InChlKey
UTTZNWQGZHNUIG-JMMIECQRSA-N
4.4 Canonical SMILES
CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC
4.5 lsomeric SMILES
CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4([C@H](C(=O)C3)OC)OC
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
