3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
7.0303 0.5845 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8176 -1.5853 0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0583 -0.3487 1.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1461 3.1982 1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 2.4722 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8074 -0.4884 -1.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6980 0.2206 0.5622 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4420 0.3482 -0.7920 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4231 0.6173 -0.7784 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4953 -1.0306 0.1061 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3211 -0.4266 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 1.1082 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 0.8307 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5326 1.5413 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -0.7397 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 0.2572 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5625 -2.0905 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7199 0.1043 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8430 -1.4174 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 -1.5424 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0441 -0.2090 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -1.6535 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 1.4193 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -0.6517 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 0.0437 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5723 1.1048 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 2.5517 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -2.4402 0.1570 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2163 -2.1038 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4278 -3.8197 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 -0.3758 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -0.7899 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8198 -0.0873 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3020 0.2709 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2482 1.1932 0.7403 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6749 1.5993 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3044 2.3352 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 1.2552 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -0.3270 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 -0.0054 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6172 1.5082 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 2.4801 -1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 1.8158 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2113 -0.9517 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 -1.7021 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1350 1.2631 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8352 0.3300 -2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 -2.3841 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -3.0080 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 -0.8321 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -2.0845 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 -0.9630 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 0.6697 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 -2.4315 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 -1.2725 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -2.1514 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 1.8736 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 1.0951 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8127 2.2146 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 -0.6770 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8893 0.4757 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 -0.4013 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3930 0.8785 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6516 1.2873 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 1.8845 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4332 0.1398 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 3.2531 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8190 2.6460 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0964 2.9064 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 -2.4838 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4958 -2.0803 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 -2.8862 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -4.1298 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 -4.5802 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 -3.8330 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5782 0.1153 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6459 -0.8088 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6006 0.9146 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0638 -0.5025 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2251 0.8472 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1978 1.0218 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7732 1.7821 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9618 2.5210 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3871 0.8169 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 3.9275 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 31 1 0 0 0 0
2 31 2 0 0 0 0
3 32 2 0 0 0 0
4 37 1 0 0 0 0
4 85 1 0 0 0 0
5 37 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
11 20 2 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 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
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 24 2 0 0 0 0
19 28 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 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 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 32 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
4.2 InChl
InChI=1S/C32H48O5/c1-19(17-22(34)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(37-21(3)33)13-14-30(26,6)24(25)12-16-31(23,32)7/h11-12,19-20,25-27H,9-10,13-18H2,1-8H3,(H,35,36)/t19-,20+,25-,26+,27+,30-,31-,32+/m1/s1
4.3 InChlKey
NDWKRFXQWMPMBW-UCGRRSPDSA-N
4.4 Canonical SMILES
C[C@H](CC(=O)C[C@H](C)C(=O)O)C1=CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)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
