3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
2.4403 -2.5563 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 1.5428 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 0.8562 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8365 -1.3942 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7409 -0.2570 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 0.1815 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -1.0517 -0.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2171 -2.3029 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1685 0.1831 -0.5223 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1571 -0.8492 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 -3.5458 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2232 -2.0759 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0140 -2.1011 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1714 -3.3331 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8937 -0.6046 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 1.5165 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 0.8818 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 2.2258 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4749 2.0175 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 0.8096 0.5463 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6693 3.4475 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1476 3.2391 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 1.9612 1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2448 3.9541 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3339 -0.2445 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -0.2004 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 1.0037 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8528 2.3705 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7345 0.9779 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 3.2439 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 2.3170 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 -1.3837 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 -1.4543 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 -2.6257 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5379 -0.2440 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -2.5956 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8181 -3.9098 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -1.2324 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 0.0564 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 -0.5826 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8299 -0.0300 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 -3.8306 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 -4.4038 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -2.4983 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2841 -2.6016 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7314 -1.9376 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6013 -2.2766 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 -4.2167 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7164 -3.2310 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 -0.5311 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 -0.1702 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -3.3745 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 1.8554 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 1.4692 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 -0.1203 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 4.0039 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5965 3.6333 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 1.8283 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 2.9132 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3392 2.0429 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7689 4.9051 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 2.4518 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 2.6900 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9988 4.0770 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3077 3.6797 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1787 2.5749 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4699 2.3657 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 -1.4922 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4475 -3.4991 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 -4.5984 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -3.7404 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -4.3924 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 52 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 35 2 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 38 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 14 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
19 22 2 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
21 24 2 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 33 2 0 0 0 0
26 27 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
29 35 1 0 0 0 0
30 31 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
4.2 InChl
InChI=1S/C31H35NO5/c1-19-17-25(27-22-11-8-12-23(22)30(34)37-26(27)18-19)36-20(2)29(33)32-16-15-31(35)14-7-6-13-24(31)28(32)21-9-4-3-5-10-21/h3-5,9-10,17-18,20,24,28,35H,6-8,11-16H2,1-2H3/t20-,24-,28+,31-/m1/s1
4.3 InChlKey
BWQNNIAILQPYSH-LLFFVCPBSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)O[C@H](C)C(=O)N4CC[C@@]5(CCCC[C@@H]5[C@@H]4C6=CC=CC=C6)O
4.5 lsomeric SMILES
-
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
