3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
1.3530 2.1380 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 -3.2429 -0.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 -0.7053 -1.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 4.2438 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 -1.0601 0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8940 0.3633 0.4070 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4753 0.4160 0.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2988 -0.8882 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0651 -0.5808 -0.5552 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0976 0.1992 0.8942 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9352 -1.9857 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 1.3915 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4636 -1.9911 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3159 1.5450 0.8937 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6376 -0.5746 -0.6787 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9507 1.8623 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -2.2054 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4738 0.3933 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3605 -1.7208 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9609 0.1248 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2234 0.8254 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2499 1.9464 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2855 -0.9007 0.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4850 -1.9999 -0.6411 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3901 -0.1883 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3410 -1.6114 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 -0.9317 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5280 -0.5902 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8301 -1.6220 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 3.5010 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7264 -0.1291 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 3.9781 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 0.6904 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 -0.5106 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6907 -0.2049 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -1.6808 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -3.0205 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 2.3697 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2243 1.1177 2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -2.4716 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -2.6258 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 2.2137 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 2.3769 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 2.4647 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -2.6919 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 -2.9342 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 1.1522 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3218 0.8006 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 -1.0020 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 -2.2805 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 -2.4545 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -0.9334 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 0.4334 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 0.6745 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 0.9089 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1444 1.0050 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 1.9237 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 2.9175 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6051 -1.2646 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3605 -1.7737 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 0.4889 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -1.2020 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 -0.1117 3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1608 -1.4006 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -2.6239 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -1.9814 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0677 -0.7423 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 -0.3224 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 -2.0330 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3068 -2.2831 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3054 -0.6452 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 -3.9088 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4876 0.7885 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5556 0.0739 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0318 -0.9122 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 3.6340 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 5.0717 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 3.6109 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
2 72 1 0 0 0 0
3 28 2 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 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
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate
4.2 InChl
InChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
4.3 InChlKey
QYCIWRABWJCETB-NTWAHVCQSA-N
4.4 Canonical SMILES
CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3C[C@@H]([C@H](C4)C(=O)C)O)C)OC(=O)C)C)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
