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
-5.5464 0.5395 1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 1.9688 -1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9895 2.8997 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 -2.0476 -0.1474 N 0 0 1 0 0 0 0 0 0 0 0 0
2.2060 1.1292 -0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 -0.2863 -0.1236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1935 -1.7883 0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6903 0.2249 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 -0.6199 -0.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1996 0.5096 0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0912 -2.5756 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 -2.3386 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6015 -0.0746 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6586 -1.5791 0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 -0.1622 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 -2.8805 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -0.9971 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 -2.4777 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 1.9354 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9928 -0.1816 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 1.1472 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 -0.4383 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 2.2316 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2402 0.6376 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 1.9511 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 3.2729 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 -0.1815 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 -1.9124 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 0.2030 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 1.2731 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 -0.5303 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 0.5219 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1626 -3.6279 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 -2.5385 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -3.4025 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 -2.2607 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 0.1172 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6488 -1.9645 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 -1.7719 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 -2.7937 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 -3.9381 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 -2.9435 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -2.8503 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 1.9521 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4221 0.1693 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7268 -1.4570 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 3.2551 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2932 0.4444 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 2.7717 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 3.7578 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 3.8786 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 3.1603 -2.8471 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,15R,18R,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+/m0/s1
4.3 InChlKey
BLGXFZZNTVWLAY-MQPLHJKPSA-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
