3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
-2.8550 2.4794 -1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -2.4683 -0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4901 -3.6817 -1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 2.4098 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5136 1.1117 1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 -1.5795 -0.2124 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8476 1.1815 0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2965 0.6168 0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8481 2.5285 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8863 0.1290 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 -1.1434 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2606 -0.6330 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2123 -1.6820 1.1233 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2014 1.6896 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 3.5662 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 3.0222 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1795 3.0386 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2544 -2.3629 0.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9163 0.2324 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 -2.9235 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 -2.0961 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 -0.7495 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7942 -2.6529 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -2.0605 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -0.2451 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -0.9037 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -1.4218 -2.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 0.8717 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 -0.4338 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 1.3259 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 0.6727 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7377 2.1615 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 1.3960 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 0.5431 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -0.1012 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 -0.9118 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0462 -0.3052 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 -1.1012 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -2.3813 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8732 1.8518 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2361 1.3291 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 4.4733 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3572 3.8618 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 4.0901 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 2.4439 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6635 2.9480 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7703 3.7662 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -3.1194 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0222 1.0900 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 -0.1901 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3265 -0.5100 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -1.3943 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 -3.0157 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 0.1402 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 -3.2976 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1312 -3.3074 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 -1.7020 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 -2.8527 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -0.7260 -2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 -1.7459 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -2.2924 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5523 1.3892 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0350 -0.9358 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6549 0.5386 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 1.5343 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 1.6825 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1846 3.1208 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 31 1 0 0 0 0
5 64 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 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 33 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4aR,8aR,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
4.2 InChl
InChI=1S/C26H35NO5/c1-15-17-10-21(30-3)20(28)9-16(17)5-8-27(15)13-19-18-11-23-25(2,12-22(18)32-24(19)29)6-4-7-26(23)14-31-26/h9-10,15,18-19,22-23,28H,4-8,11-14H2,1-3H3/t15-,18-,19?,22-,23-,25-,26?/m1/s1
4.3 InChlKey
LKNRIAFOBSDUTE-JXZDRZRGSA-N
4.4 Canonical SMILES
C[C@@H]1C2=CC(=C(C=C2CCN1CC3[C@H]4C[C@@H]5[C@](CCCC56CO6)(C[C@H]4OC3=O)C)O)OC
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
