3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-3.4353 1.2894 -1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 1.6211 -0.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -0.5636 -3.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 -1.0717 0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1569 -1.0460 0.5621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8689 0.4266 -0.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0180 -0.1601 -0.3766 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4192 0.6427 -0.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2402 -0.2865 0.6587 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4636 -0.4156 0.0668 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2790 -1.8835 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 1.3394 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -2.3547 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5370 1.2820 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 -1.7531 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -1.9055 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -1.7506 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7707 2.1334 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8010 -0.1354 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 -0.5749 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -0.1153 -1.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7956 0.4385 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1671 2.3741 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 1.3124 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4615 -1.0862 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4479 -0.4072 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 -0.4581 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -0.8578 -2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 0.3776 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8043 0.0322 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8567 0.8673 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2057 0.3529 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8201 2.3363 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 0.7975 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -0.5524 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 0.0655 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 0.2159 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 -2.9434 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 -1.5517 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 1.0633 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 2.3831 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7679 -3.0413 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 -2.9051 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 1.7585 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 1.8836 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 -2.2125 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3253 -2.3392 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -2.5725 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 -2.0049 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -1.1895 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 -1.8969 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -2.7609 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 2.5360 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 2.7608 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2408 0.3924 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -0.4743 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 -1.3049 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 -0.6101 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7584 0.9012 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 0.9019 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 2.3868 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 3.3563 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -0.9354 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5463 -0.9285 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -2.1373 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 -0.2423 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 0.2622 2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 -1.4375 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0062 -1.5270 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6241 -0.2621 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1448 -1.9430 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 -0.5330 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 1.4286 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2587 1.4403 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 0.1573 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -1.0596 -4.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9598 -1.0155 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5409 0.8732 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1933 -0.7198 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9432 0.5203 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5762 2.5756 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0442 2.9156 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8635 2.6889 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 73 1 0 0 0 0
2 24 2 0 0 0 0
3 28 1 0 0 0 0
3 76 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 8 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 14 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 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 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 23 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 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
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
UFJPCTSKTPSJTK-GWJXCKMPSA-N
4.4 Canonical SMILES
CC(=CCC[C@](CO)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)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
