3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
-3.0588 0.8173 -1.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 -2.9214 0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -0.8522 -1.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 -0.1816 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 1.8029 0.1187 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8222 0.1350 -1.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3155 0.4057 0.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8160 1.4384 -2.1342 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4871 2.5202 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0750 -0.6304 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 -1.2400 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 0.2930 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 2.5277 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 -2.0875 0.4171 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7430 -2.2819 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 0.6923 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4188 2.7125 2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2047 1.3928 2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0474 -0.1957 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 0.5068 1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -0.3601 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 -0.0240 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 -3.1289 2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 0.0956 -2.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8451 -1.4365 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 1.5639 -3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 2.8285 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 3.3839 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -0.4452 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8305 -0.5225 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -1.4129 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4479 2.0255 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 3.5172 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8155 -2.4068 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 -3.2935 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 3.3293 2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 3.2769 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 0.7339 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 1.6244 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6334 -0.4576 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.8043 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 -3.8849 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -2.2183 2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 -3.5061 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 -0.4491 -3.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.6544 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 0.7847 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 -1.4059 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4372 -1.6140 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 -2.2500 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,13S,15R,18R)-4,5,18-trimethoxy-14-oxa-11-azapentacyclo[9.8.0.01,15.02,7.013,15]nonadeca-2,4,6,16-tetraene
4.2 InChl
InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18-,19+,20-/m0/s1
4.3 InChlKey
JCKPCZAYDZJZIL-GAZPGATBSA-N
4.4 Canonical SMILES
CO[C@@H]1C[C@]23C4=CC(=C(C=C4CCCN2C[C@H]5[C@@]3(O5)C=C1)OC)OC
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
