3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 92 0 1 0 0 0 0 0999 V2000
-5.8577 -1.1521 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 3.4191 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4611 2.6351 1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6494 0.8619 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 -0.1934 0.3525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6670 -1.6585 0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7159 -0.4417 0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6692 -0.5275 0.4402 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8097 -1.6554 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 0.5192 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 -2.2491 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1714 -0.9668 0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0353 -1.5990 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.1773 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 -1.5357 -0.7200 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6459 0.7531 0.3924 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0166 0.6637 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -2.5197 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 -2.6193 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -2.7288 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0245 0.2601 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 -2.0100 1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1546 -1.9261 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1112 0.3174 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 1.8787 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 1.2990 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3302 -3.3968 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7381 -1.6341 -2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1240 1.4427 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 2.5054 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 0.9408 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3526 0.4936 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5206 4.6256 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7702 0.0377 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8822 0.4575 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3526 5.5264 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8698 -0.8165 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 0.2216 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 1.6063 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 0.2826 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 -1.9909 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -3.3422 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6941 -2.3318 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5326 -1.2558 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 -0.4282 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 1.1205 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 -0.7606 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 1.1407 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 0.6559 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 0.3161 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 1.7157 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -2.6542 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 -3.5298 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -2.1080 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7384 -3.4219 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9517 -2.8597 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0796 -3.6801 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 0.7272 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 0.0798 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3508 -2.2490 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -1.6258 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 -2.9431 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 -0.0764 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3571 -0.5055 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 1.5139 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 2.4034 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9949 2.6638 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 0.9331 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 1.6855 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0416 -4.0773 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 -3.7008 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3962 -3.5972 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 -2.1861 -2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 -0.5649 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8000 -1.9042 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9626 1.9173 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0012 2.2377 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8029 -1.3717 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9160 0.9456 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 4.3844 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1436 5.1315 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0569 0.1032 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8893 -1.0007 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3279 1.2810 -2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1890 -0.4845 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 0.5110 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 5.7617 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 5.0270 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9065 6.4604 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5511 0.5313 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 78 1 0 0 0 0
2 30 1 0 0 0 0
2 33 1 0 0 0 0
3 30 2 0 0 0 0
4 34 1 0 0 0 0
4 90 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 19 2 0 0 0 0
10 14 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 47 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 20 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 26 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 30 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 31 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
31 32 2 0 0 0 0
31 79 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[(3S,3aS,5aR,6R,7R,9bS)-3-[(E,2S)-7-hydroxy-6-methylhept-5-en-2-yl]-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
4.2 InChl
InChI=1S/C32H54O4/c1-9-36-28(34)17-18-30(6)25-16-20-31(7)24(23(3)12-10-11-22(2)21-33)15-19-32(31,8)26(25)13-14-27(30)29(4,5)35/h11,13,23-25,27,33,35H,9-10,12,14-21H2,1-8H3/b22-11+/t23-,24-,25-,27-,30+,31-,32+/m0/s1
4.3 InChlKey
RZKINRMOTSHJRM-MIZYMEHCSA-N
4.4 Canonical SMILES
CCOC(=O)CC[C@@]1([C@H]2CC[C@]3([C@@H](CC[C@@]3(C2=CC[C@H]1C(C)(C)O)C)[C@@H](C)CC/C=C(\C)/CO)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
