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
1.0441 -2.2715 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1174 0.0762 -1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 -3.2768 1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7989 -1.0964 -1.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8310 0.1210 0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 1.2959 0.4186 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1798 -0.0890 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8413 1.2042 0.1537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8517 -1.0396 0.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0430 0.8689 0.1373 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6756 -0.2246 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -0.2534 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4864 -0.6092 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4083 2.4204 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 0.9926 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0350 -0.8965 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 2.2247 0.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0661 1.4880 1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 -0.2626 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 2.1769 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 1.8188 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -1.6008 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 -1.3746 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6932 0.1640 -1.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3265 1.5965 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3040 1.3070 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 1.7777 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7450 -0.9534 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2568 -2.2934 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 3.5746 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8347 1.5185 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -3.3161 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2603 1.0575 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6370 -4.5433 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7822 -0.1043 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0449 -1.1557 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2265 -0.3223 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0094 1.3027 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -1.2225 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 -0.6962 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -0.3318 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 -0.7953 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 2.5268 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 3.3842 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 2.3784 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 2.5170 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9731 1.3023 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 0.8273 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 -0.2215 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 0.4892 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -1.2389 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 3.0698 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6449 2.8684 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 1.6920 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8989 -2.6264 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -1.5442 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 -2.2425 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3742 -0.0228 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 1.8735 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7861 2.2835 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3628 1.3689 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 2.3103 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 0.6401 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 2.5630 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 0.8940 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7665 -1.3396 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8416 0.0237 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -1.6208 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3183 -2.4686 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -3.1059 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7171 -2.3820 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 3.4762 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 4.2450 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 4.0897 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 2.4535 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2462 0.8250 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4609 0.7138 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 1.7627 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 -4.3621 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 -5.3729 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 -4.8145 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 -1.0886 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3233 -2.1539 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 -1.0894 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7506 -1.2542 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 32 1 0 0 0 0
2 24 1 0 0 0 0
2 77 1 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 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 23 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 2 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 27 1 0 0 0 0
17 30 1 0 0 0 0
17 45 1 0 0 0 0
18 46 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
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 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
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 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 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 33 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 1 0 0 0 0
35 37 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
(E,6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,26+,27+,30-,31-,32-/m1/s1
4.3 InChlKey
YCWGPALSXRBKTM-FKJOTFDOSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)OC(=O)C
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
