3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
1.5012 -2.0123 -1.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8316 1.8839 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 -1.5355 1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9720 -0.6914 -1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 3.3078 0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5489 -2.3219 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 -0.1601 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 2.2797 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 2.0769 0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 -0.3460 0.5358 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6941 0.8246 -0.2090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7117 -1.6876 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2026 0.8779 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2223 -1.6326 0.4944 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9102 -0.4528 -0.2008 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4884 -0.2902 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 0.9774 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3195 2.2236 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2872 -1.4458 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 1.0909 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -1.3046 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 -0.0729 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7735 -1.5890 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 -0.1738 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 0.7373 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 -2.4866 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 1.1632 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 -2.5688 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 -0.3668 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6176 2.9184 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 -2.4397 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -2.8693 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 1.6463 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.6766 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 -1.5235 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -1.9071 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4682 -1.8312 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 2.1101 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
4.2 InChl
InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1
4.3 InChlKey
VREZDOWOLGNDPW-ALTGWBOUSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O
4.5 lsomeric SMILES
C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O
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 |
| 凤羽花 |
Ro sepink Zephyrlily |
Zephyranthes grandiflora [Syn. Zephyranthes carina |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 牡荆子 |
Viticis Canbifoliae Fructus |
- |
| 人参 |
Ginseng |
Radix Ginseng |
| 三七 |
Sanchi |
Radix Notoginseng |
7. 相关靶点
8. 相关疾病
