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
5.3892 0.6666 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 2.6753 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 2.5038 -0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -2.4468 -0.5360 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.7320 0.8429 -0.8004 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 -0.1349 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8623 -1.5516 0.9819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1372 -0.2276 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 -1.1138 -1.1729 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9790 0.6748 0.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5666 -2.3650 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -2.2754 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 -0.0384 -0.0790 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3393 -1.4551 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 -0.4758 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 -3.2558 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -1.1593 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 -2.6302 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 2.0462 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4801 -0.2131 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 1.0342 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 -0.2906 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 2.2083 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 0.8764 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0290 2.1056 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 3.9994 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 0.3625 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0742 -1.4520 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9154 -0.6412 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 0.7742 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 -1.2926 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 0.8358 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 -3.3788 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1829 -1.9180 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -2.4913 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 -3.2448 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 -0.0796 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -1.4061 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 -1.9654 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 -4.2605 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3990 -3.4070 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 -2.8174 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 -3.1094 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 1.5759 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 1.5361 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 -1.2419 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 3.1662 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 0.8215 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6379 2.9996 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 3.9774 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3460 4.6497 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 4.3884 0.6669 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 (1R,15S,18S,19S,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-RIEHRDFOSA-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
7. 相关靶点
8. 相关疾病
