3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
-1.7543 2.7693 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9633 1.8627 0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1908 -0.1902 0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 -3.1661 0.0735 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2962 -1.7714 -0.3365 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8810 -0.8087 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5201 -1.2152 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 -1.3224 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 0.5934 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -3.6025 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 -2.8063 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 0.2060 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 1.0862 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 1.4082 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 -0.4543 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 0.8975 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -4.1026 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 0.6394 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 2.3829 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 1.9367 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 3.0479 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 2.8042 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6323 -0.1947 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 -1.7575 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3928 -1.8423 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 -1.2277 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 -4.6635 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -3.4908 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6124 -3.1066 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -3.0458 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2873 -0.8323 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -3.9144 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -4.0617 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -5.1315 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 3.0950 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 2.2751 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 3.6921 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 3.5849 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6325 3.8136 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 -0.9323 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -0.4743 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 0.7882 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 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
4. 国际命名与标识
4.1 IUPAC Name
(12R)-15-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
4.2 InChl
InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m1/s1
4.3 InChlKey
UEAPAHNNFSZHMW-CQSZACIVSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC=C5OC)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC=C5OC)OCO3
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 |
| 百部 |
Root of Japanese Stemo |
Radix Stemoe |
| 白药子 |
Radix Stephaniae Cepharanthae. |
- |
| 白术 |
rhizome of Largehead Atractylodes |
Rhizoma Atractylodis macrocephalae |
| 地不容 |
Delavay Stephania |
Stephania delavayi [Syn. Stephania epigaea ] |
| 头花千金藤 |
Oriental Stephania Root |
Radix Stephaniae Dielsianae |
| 千金藤 |
Japanese Staphania |
Stephania japonica |
| 夜合花 |
Chinese Magnolia Flower |
Magnolia coco |
7. 相关靶点
8. 相关疾病
