3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-4.1352 1.6453 1.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 1.2537 -2.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9012 -0.2353 0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -0.5943 -0.9514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0644 0.8009 -0.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1469 -0.2473 0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6873 -0.5190 0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8019 -0.6618 0.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5668 0.7723 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 0.8705 0.0679 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4024 -1.7589 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 -1.5285 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6729 1.3608 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 0.7926 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -1.2516 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8428 1.6841 -1.1186 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3445 1.6058 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9427 0.7216 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 -0.6623 -2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 -1.3680 -0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8831 -1.4197 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 -1.3788 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5063 -0.0322 1.1995 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8168 -2.8796 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 -0.9124 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3213 -0.2395 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4735 0.1848 0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6517 1.7314 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7838 -0.5050 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 2.4841 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 2.3139 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6965 -2.0273 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 1.4719 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0662 0.2157 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 -1.1599 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -2.7067 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 -1.9014 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 -2.4220 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 -1.4559 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2269 1.0216 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6777 2.4557 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6093 1.3274 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 0.9001 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -0.7156 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 -2.2578 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 2.7398 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8819 2.2992 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2583 0.2221 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4160 1.7125 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 0.0971 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -0.4705 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3884 -1.6426 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -1.0631 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9325 -1.5010 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 -2.4417 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -1.0507 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 -2.0724 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1858 -1.8386 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 0.5801 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 2.4931 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -3.2546 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -3.1759 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 -3.4016 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2149 -1.1713 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 1.8214 -3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2454 -0.7095 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 0.0090 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2681 -0.1480 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4971 1.9339 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0641 -0.2100 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5994 -0.1916 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1492 2.0592 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 3.5391 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5879 2.4447 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 2.1430 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1476 3.3992 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9551 1.9153 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3857 -2.3889 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6771 -2.4601 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 -2.4056 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 60 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 23 1 0 0 0 0
3 66 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 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 22 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 2 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
29 32 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 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6R,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
4.2 InChl
InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-32H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,21+,23-,24-,25+,26-,27-,28-,29+/m1/s1
4.3 InChlKey
MNFRCFZQRZZFOY-AFESXRFBSA-N
4.4 Canonical SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)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
