3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-4.2882 -1.4942 -2.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -1.1866 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4292 -0.5339 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 1.8008 0.2606 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3622 -1.2579 0.4572 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0301 -0.0792 0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2342 1.4115 0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5894 -0.5291 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 0.4107 0.7438 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0667 -0.9947 -0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1144 2.2766 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 1.6325 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 -0.7167 -1.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4386 0.7611 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 0.0092 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2782 2.7222 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 0.8843 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 2.3522 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3822 -0.8702 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 0.1176 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7076 -1.2225 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3962 0.4270 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6325 -2.2673 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3296 -0.6093 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9516 -1.9349 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3901 -1.1091 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 -0.1559 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 1.7427 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 -0.5773 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -1.5508 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3228 0.3789 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -2.0496 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 3.3133 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2033 2.2762 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 1.4205 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 2.6859 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 -1.0519 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4235 1.0957 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4548 0.9031 -3.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3557 2.7083 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 3.7521 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4416 2.8981 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 2.6566 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -2.0988 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 -1.0862 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7060 1.4559 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -3.3001 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3615 -0.3755 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6934 -2.7242 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -0.0865 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -1.3855 3.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1468 -1.8101 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 45 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15S,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
4.2 InChl
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1
4.3 InChlKey
BLGXFZZNTVWLAY-FJDMERLMSA-N
4.4 Canonical SMILES
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
4.5 lsomeric SMILES
COC(=O)[C@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)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 |
| 羊角面包 |
Maire Alstonia |
Alstonia mairei |
7. 相关靶点
8. 相关疾病
