3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.8694 1.4004 -1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 1.6469 0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 -0.6833 -0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8633 2.1368 2.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 -3.0257 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -1.5424 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 -0.5802 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 1.6194 0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 0.3415 0.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0025 -0.6580 0.7474 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2427 0.7165 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8527 -0.3901 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5227 0.8836 -2.0162 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2527 -0.1262 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 -1.9972 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 -0.3132 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 -0.6097 0.1069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0150 0.6070 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 1.3561 1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 -1.9604 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 2.9234 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -0.7007 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 1.0590 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -0.2160 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 1.8566 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 0.6481 -1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 -1.7055 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -2.9413 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6098 0.2545 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 -0.7484 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 -1.2543 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 0.9376 -3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 -0.5224 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6025 -0.3019 2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 -2.4115 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 -2.7270 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4938 -0.5725 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 2.9207 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 3.6264 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 3.3180 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9538 1.6865 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8195 1.0805 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 1.9629 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 2.7987 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2279 0.9922 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 -1.9294 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 -2.6042 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9879 -1.3466 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -3.4848 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 -3.2209 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 -3.2188 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 0.2933 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7110 1.2646 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6089 -0.1688 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,10S,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-triene-13,16-dione
4.2 InChl
InChI=1S/C21H25NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,14,18H,8-10H2,1-5H3/t14-,18+,19?,20+,21?/m1/s1
4.3 InChlKey
UMLCCHVXIGOAFZ-BXPSQMFMSA-N
4.4 Canonical SMILES
CN1C(=O)CC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC
4.5 lsomeric SMILES
CN1C(=O)CC23[C@]14C[C@H](C5=C2C(=C(C=C5)OC)OC)OC4([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
