3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
5.5652 2.5385 -1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 -2.0249 -0.3713 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3161 -1.4295 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9729 -1.0841 -0.4786 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5211 -0.7783 0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4614 -2.4235 0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0021 -2.3233 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2098 -1.2522 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 0.1499 0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4256 -0.3170 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 -2.7358 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 -1.6891 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8147 -1.8914 0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5362 1.6872 0.9453 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7230 -0.1888 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4007 -1.0161 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 2.4198 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0689 0.4889 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -0.5618 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 2.0073 -0.0195 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9012 -2.9453 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 2.2401 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4928 0.0335 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7848 1.4120 -0.2268 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0486 2.1046 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8539 1.2824 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3627 1.3972 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 2.2900 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0415 2.6097 -2.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 -2.9829 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 -0.4409 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6378 -0.1504 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -1.7437 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 -3.3449 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -1.4266 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -3.1094 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 -2.2198 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5666 -0.8283 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3076 -0.0867 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 0.6853 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 -0.2518 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 -2.2596 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 -3.8156 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 -1.6253 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -2.7543 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 -1.6966 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 1.9353 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -1.2306 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 3.5033 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 2.2048 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5939 0.1040 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 0.2396 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 0.2017 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -0.6873 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 2.4452 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -3.0652 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 -2.6755 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -3.9199 0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 1.9140 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 3.3356 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6591 1.9295 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 -0.6611 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 0.1178 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 2.0642 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 2.2950 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 3.1163 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 0.8614 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 0.5837 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5342 1.3592 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2111 1.9335 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3836 0.3739 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 1.3478 2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 2.7239 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7269 2.9725 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 3.3401 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9379 2.4625 -3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0348 3.0314 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 65 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 47 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 24 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 64 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 66 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,8S,9S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-1-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H48O/c1-6-20(17(2)3)8-7-18(4)23-11-12-25-24(23)13-14-27-26(25)10-9-21-16-22(29)15-19(5)28(21)27/h9,17-20,22-29H,6-8,10-16H2,1-5H3/t18-,19-,20-,22+,23-,24-,25-,26+,27+,28-/m1/s1
4.3 InChlKey
XOUKWBZXHQYSCY-WTAYIIFNSA-N
4.4 Canonical SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]1CC[C@H]3[C@H]2CC=C4[C@H]3[C@@H](C[C@@H](C4)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
