3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
-1.6569 -3.3494 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5618 1.0415 -0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3979 1.2495 0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4409 -0.8097 0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 -0.9625 -0.3918 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0897 0.1049 0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2441 -0.9624 0.3531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8945 0.4540 0.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3095 0.5494 0.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3057 -0.1921 -0.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2299 -0.5896 0.3246 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4587 1.4850 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9203 1.5917 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -2.0710 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9572 -2.2301 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -1.7348 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 -1.9722 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0123 1.9130 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 -0.0683 1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 0.4424 -0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6661 -0.3587 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 0.4191 2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 2.1347 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3051 1.0096 -1.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7417 0.0152 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 1.9657 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0974 0.6648 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6430 0.2606 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 -0.7237 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 -1.1566 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 0.5874 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 0.1442 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 -0.6038 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3418 1.6820 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 2.3043 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 1.6135 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3420 2.5625 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 -2.0397 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5883 -2.9475 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -2.7329 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 -2.1420 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 -2.0864 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 -2.2409 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2291 -2.7423 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3900 2.7493 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 1.9706 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 -1.0085 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 0.7408 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 -0.0616 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 0.0899 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 -0.4625 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3876 -1.1390 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 -0.4833 2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6641 1.2765 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 0.3831 2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 3.0906 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 2.2199 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5061 1.1498 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 -1.0737 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 0.2774 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5578 -3.3840 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 2.3699 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 2.2721 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 2.4816 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 1.9133 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8215 0.3146 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0659 1.7524 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7518 0.9957 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 61 1 0 0 0 0
2 24 1 0 0 0 0
2 65 1 0 0 0 0
3 28 1 0 0 0 0
3 68 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
4.3 InChlKey
RUDATBOHQWOJDD-DNMBCGTGSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)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
