3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
3.5512 2.0011 0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 4.0142 0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2634 2.9040 -2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 -2.5947 -0.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9285 -2.8663 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4848 -1.0870 -0.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8892 -0.5035 -1.0980 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1826 -2.2138 -0.1027 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9295 -0.8134 0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6662 -2.8790 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 -0.6986 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 -2.3288 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 -2.2520 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 -1.5863 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 -0.0809 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 -1.1959 0.9097 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7638 1.0454 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 -1.8070 2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6334 -3.5702 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 -4.3847 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 -1.0683 -2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 1.4466 -0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1019 1.7750 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 -0.6095 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 -0.2856 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2297 -0.9579 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 0.4708 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 -1.9656 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 1.0681 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 3.2990 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6911 2.4908 -1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2738 3.7418 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 3.5236 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7427 3.7166 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1028 4.2521 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 -0.5216 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -3.0052 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 -0.3925 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -3.9580 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 -2.4458 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -0.6560 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 0.3289 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -2.8823 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7370 -2.5371 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -1.3671 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -2.9587 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8039 -1.0324 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -2.3923 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 -0.2468 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 1.4511 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1328 1.3013 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -2.6685 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -1.0803 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 -3.4820 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 -4.6142 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 -3.4417 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 -4.8981 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 -4.5663 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4053 -4.8660 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 -1.9215 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -0.3275 -3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 -1.3954 -3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 1.9119 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 1.5449 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8938 2.8520 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 -1.6948 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 -0.3691 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2094 -0.1643 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5240 -0.0845 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5167 -1.3064 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9968 0.3848 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 1.0648 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7746 0.5332 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1784 -1.7824 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 -2.9948 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 1.0759 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 0.4309 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7876 2.4632 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 3.6734 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 4.7832 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 3.1249 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6166 2.2657 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 2.8184 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 4.5490 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 3.9358 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1729 4.1216 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7737 4.9952 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 30 1 0 0 0 0
2 30 2 0 0 0 0
3 31 1 0 0 0 0
3 82 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 49 1 0 0 0 0
17 23 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
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 23 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 72 1 0 0 0 0
27 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
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9R,10R,14S,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C32H52O3/c1-20(2)25(34)12-10-21(3)23-14-18-31(8)24(23)11-13-27-30(7)17-16-28(35-22(4)33)29(5,6)26(30)15-19-32(27,31)9/h23-28,34H,1,3,10-19H2,2,4-9H3/t23-,24?,25?,26?,27-,28?,30+,31+,32-/m1/s1
4.3 InChlKey
JQZGFSMFYISVKP-MFRXXFFQSA-N
4.4 Canonical SMILES
CC(=C)C(CCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O
4.5 lsomeric SMILES
CC(=C)C(CCC(=C)[C@H]1CC[C@]2(C1CC[C@H]3[C@]2(CCC4[C@@]3(CCC(C4(C)C)OC(=O)C)C)C)C)O
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
