3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-0.1501 1.9013 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 1.9961 -1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 0.3827 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -1.6990 0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 3.8394 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6414 -1.4112 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0787 -1.1682 0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5858 -0.0765 -0.8253 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3522 -0.0121 0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9191 -0.0397 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 1.2267 -0.8092 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7832 0.9824 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1612 -2.3069 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0348 0.2464 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7537 -2.4766 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3284 -1.0067 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 -0.9001 0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9501 -2.1425 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 -2.3841 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -2.2740 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 -0.5500 -2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 1.3624 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 -0.4211 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 0.8024 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -0.8143 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8485 3.0671 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 3.2778 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9676 0.5982 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 -0.7462 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 0.3771 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 1.9056 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 0.6129 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 1.9162 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7778 -1.9225 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7714 -3.3273 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 1.0640 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 -3.2000 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -2.9641 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 -1.1228 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -0.5652 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 -0.8251 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -1.4619 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 -2.7598 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7930 -2.8331 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1071 -2.9429 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 -2.9564 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -3.0666 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 -2.4198 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1523 0.2098 -2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 -1.4683 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -0.7275 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 2.0908 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 1.3201 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 1.7529 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 0.2064 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 -1.4642 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7199 -0.2851 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 0.0621 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 3.5697 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6784 2.3669 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 4.0727 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 -0.1573 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 1.5845 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4260 0.5797 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 24 2 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
26 27 1 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 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2R,4aR,4bS,8aS,10R,10aR)-10-acetyloxy-1-formyl-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene-2-carboxylate
4.2 InChl
InChI=1S/C23H36O5/c1-14(25)28-19-12-18-21(2,3)10-7-11-22(18,4)17-9-8-15(20(26)27-6)16(13-24)23(17,19)5/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18+,19-,22-,23+/m1/s1
4.3 InChlKey
QKPLRAHXBZXDEV-CMHDHDCYSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1([C@@H]([C@@H](CC3)C(=O)OC)C=O)C)C
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
