3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-5.0326 2.0020 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1554 0.1023 -0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3515 -1.4371 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8104 0.8841 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1150 -1.3369 -0.2552 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.5519 -0.1817 0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1443 1.1019 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -0.1361 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6245 -2.5812 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 -1.4692 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9695 -2.5033 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 -1.2663 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 1.0339 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 -0.2025 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 0.9961 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1285 -1.2357 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -0.2479 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 2.2036 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 0.9873 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 -0.0958 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4487 0.9229 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 2.1472 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2862 1.4365 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 -1.8380 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4782 0.7140 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 -0.2563 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 1.9618 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 1.2983 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -2.7659 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0727 -3.4371 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9842 -2.2692 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 -1.7520 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -3.3975 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -2.4984 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 1.8637 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6494 -2.0878 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 3.1651 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 3.0630 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7134 2.0832 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9732 1.4085 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 -1.1595 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 -2.8425 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 -1.8663 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2555 1.5497 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 -0.2316 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5553 0.6934 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
4.2 InChl
InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1
4.3 InChlKey
VZTUIEROBZXUFA-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)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 |
| 白屈菜 |
Chelidonii Herba |
- |
| 长春花 |
Madagascar Periwinkle |
Catharanthus roseus |
| 催吐萝芙木 |
- |
- |
| 关黄柏 |
Phellodendri Amurensis Cortex |
- |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 橡皮木 |
Common Alstonia |
Alstonia scholaris |
| 羊角面包 |
Maire Alstonia |
Alstonia mairei |
| 攸县鸭脚树 |
Limited Alstonia |
Alstonia restricta |
7. 相关靶点
8. 相关疾病
