3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-3.0876 0.3118 0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 -1.9694 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 2.4415 1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9423 -1.2253 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1158 -0.2089 -1.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -0.1430 -0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7549 1.0512 0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7128 -0.6103 0.0939 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4237 1.2632 -0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1315 -1.1016 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0612 -0.1539 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 0.6217 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4760 0.5895 -0.5259 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5980 2.0990 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 2.2513 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 -0.4813 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 -1.7540 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 2.0338 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6512 0.4652 -1.5789 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0940 1.8170 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1173 0.3032 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7135 -0.2816 -0.7657 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6511 -1.0933 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5032 0.3132 0.6091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7368 -2.0865 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6413 -0.8565 -0.5408 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8085 -1.9190 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -0.4941 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1833 1.7849 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7423 -0.5374 1.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9323 -0.9864 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5232 -1.4439 2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 0.2120 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 0.7659 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 1.7166 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2075 -1.7013 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6710 0.9447 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 3.1384 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 1.7330 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 3.0169 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 2.7064 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 -1.4709 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6686 -2.6601 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 2.6905 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 2.4437 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -0.1341 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7492 1.1847 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2365 0.0867 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 -1.3409 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 -2.0410 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 -1.2774 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -0.3680 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 1.3575 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 -2.5638 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1005 -2.8401 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7336 -0.5298 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4153 -2.0561 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -2.2301 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 -2.6189 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1211 -0.0443 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 -1.5064 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 -1.4397 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5218 2.4773 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 2.2849 -2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0291 1.6000 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2352 -0.5855 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1479 0.4793 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6930 -2.0528 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9861 -0.8714 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8744 -1.5035 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5889 -1.4430 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1637 -2.4772 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4225 -1.1008 3.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 62 1 0 0 0 0
3 20 2 0 0 0 0
4 26 1 0 0 0 0
4 70 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
5 66 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 33 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
11 16 2 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 27 1 0 0 0 0
17 25 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 29 1 0 0 0 0
19 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
4.2 InChl
InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1
4.3 InChlKey
NURPXYQPDMVKOY-RUKZUWONSA-N
4.4 Canonical SMILES
CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5C(C4=C3C)O)C)O)C)NC1
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5[C@H](C4=C3C)O)C)O)C)NC1
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 |
| 使君子 |
fruit of Rangooncreeper |
Fructus Quisqualis |
| 伊贝母 |
Sinkiang Fritillary Bulb |
Buibus Fritillariae Pallidiflorae |
7. 相关靶点
8. 相关疾病
