3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.2887 -2.8313 0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4142 -2.0889 0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -1.2488 -1.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -0.3027 -0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 3.1300 0.5809 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9855 0.1898 0.6423 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1333 2.3347 -0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7459 0.9768 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 1.0495 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 0.0276 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 2.0931 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 2.4875 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 0.9563 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 -1.1384 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 0.5270 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -0.9791 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 4.5021 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 -1.6106 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 0.8228 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 -0.8172 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 -1.0941 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -0.1983 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6947 -3.8697 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 -3.3302 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4579 0.4121 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 2.8770 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 0.5818 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 1.1027 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 3.0119 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 1.8462 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 3.0565 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5782 2.4903 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 -1.7418 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3082 1.1219 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -1.6842 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 4.5646 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 5.0964 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 4.9856 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 1.5266 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 -3.7179 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -4.8117 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6254 -3.9612 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8391 -3.1937 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -3.7653 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 -4.0171 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 0.0679 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 1.4879 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 0.2219 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 20 2 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 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 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 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
21 22 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 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
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S)-4,5,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one
4.2 InChl
InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m0/s1
4.3 InChlKey
DBPGJIUVRZHFCM-YWZLYKJASA-N
4.4 Canonical SMILES
CN1CCC23C=C(C(=O)C=C2C1CC4=CC(=C(C=C34)OC)OC)OC
4.5 lsomeric SMILES
CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=CC(=C(C=C34)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 地不容 |
Delavay Stephania |
Stephania delavayi [Syn. Stephania epigaea ] |
7. 相关靶点
8. 相关疾病
