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
3.7679 -2.1710 -1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1883 0.1471 -0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 2.8483 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 2.7181 -1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5291 1.8722 -1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 0.1267 0.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7150 -1.0913 -0.5452 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9123 -0.1071 -0.4750 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8831 0.2170 0.5452 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6818 -2.2517 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7188 -1.1117 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -1.1135 0.0684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0985 -1.6382 -0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3929 0.2087 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 1.4213 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -1.2082 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6647 1.4183 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 0.6874 0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5063 0.1177 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -2.3445 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5768 -1.0676 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 1.3489 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 -2.2587 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 0.0833 -0.3540 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1673 1.3629 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 0.3769 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6662 -2.4130 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6197 -1.4627 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4268 0.3048 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7823 2.1714 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5608 1.0899 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8330 1.2452 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 0.7021 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9950 1.5865 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7509 -0.2288 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0754 -0.5696 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4230 -1.0170 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 0.1524 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -3.1221 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 -2.5919 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 -1.1277 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 -1.9046 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 2.2854 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 1.6232 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 2.3653 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 1.4662 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 0.4959 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -0.7130 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 1.0415 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 0.0376 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1955 -3.2533 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9317 -2.4748 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 -2.0075 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 -0.2642 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -0.9439 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 2.3172 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 -3.2075 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6522 0.0666 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3925 1.4731 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 2.2607 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 -0.4729 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 1.2690 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 0.5080 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 -3.3718 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 -2.3657 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7619 -2.4262 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 -0.6005 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1092 -2.3167 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6917 -1.6947 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6093 -0.7632 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4626 0.4678 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 -2.0254 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5311 0.9654 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 2.1654 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 3.8053 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1758 1.2389 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6394 1.8146 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7024 0.7537 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5055 2.4685 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0934 -1.6191 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8871 -0.4011 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2752 0.0445 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5994 -2.0834 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0698 -0.7017 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3854 -0.9332 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 72 1 0 0 0 0
2 24 1 0 0 0 0
2 32 1 0 0 0 0
3 30 1 0 0 0 0
3 75 1 0 0 0 0
4 30 2 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 18 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 17 1 0 0 0 0
9 26 1 0 0 0 0
10 13 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 23 2 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 22 2 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 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 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
31 33 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,12,14,21,24-27,34H,9,11,13,15-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1
4.3 InChlKey
DLBLMTCYISHWGP-KOCSMGCBSA-N
4.4 Canonical SMILES
CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)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
