3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.5118 3.2726 -1.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8310 0.8552 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 0.0844 3.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3569 -1.4429 -1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0383 -2.0505 0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5649 -1.1320 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 1.1289 1.4453 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -0.3865 -0.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4027 0.7367 0.0302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1275 1.8554 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 -1.0482 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 0.1518 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 -1.3845 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 2.4876 -0.8101 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8417 0.2250 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 0.1045 2.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 1.4855 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -1.7415 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 -1.0349 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -0.7203 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 2.3758 1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 1.9208 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -0.2786 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 1.0464 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8168 -2.2935 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -2.9717 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 -1.2453 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 2.6432 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 1.4615 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 -1.5364 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3185 -1.7632 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 -2.3260 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 -0.9957 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 3.1677 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2163 -2.6418 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 2.4591 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 2.3913 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 3.2275 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 2.9566 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 3.9456 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 1.4073 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8533 -2.5667 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 -1.7882 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 -3.2163 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -3.8138 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5297 -3.3694 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 -2.5367 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 -1.9784 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3515 -1.5922 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -0.2843 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
17 22 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
20 23 2 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 41 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
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-11,16-dione
4.2 InChl
InChI=1S/C20H23NO6/c1-21-15(23)10-19-8-7-14(26-3)18(24)20(19,21)9-12(22)11-5-6-13(25-2)17(27-4)16(11)19/h5-7,12,22H,8-10H2,1-4H3/t12-,19+,20+/m0/s1
4.3 InChlKey
ZLACZJGCNXVIAX-NXXCRTJYSA-N
4.4 Canonical SMILES
CN1C(=O)CC23C1(CC(C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)OC
4.5 lsomeric SMILES
CN1C(=O)C[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)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 |
| 千金藤 |
Japanese Staphania |
Stephania japonica |
7. 相关靶点
8. 相关疾病
