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
-0.3222 2.2973 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 -1.0958 -2.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4338 2.2500 -0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 -1.1354 0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3809 -1.7458 0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3289 0.1696 -0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4917 -0.6804 0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8017 0.7815 0.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8690 -0.3772 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1337 1.1859 -0.0739 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1605 -2.1550 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 -1.4188 0.2842 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0112 -2.9030 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 0.5636 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5433 -1.5800 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 -2.8902 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -0.8147 2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 1.7643 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3674 0.0876 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -2.2468 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 1.6129 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 -1.2393 -1.0113 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5476 1.8614 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5206 1.4867 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2770 -0.8454 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9096 0.0970 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5430 0.0006 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -2.4964 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 -0.0585 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 1.1465 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3973 2.3268 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 2.5545 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3316 3.4965 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -0.1681 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 -0.3408 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7633 -0.7638 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 1.5948 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 -3.0322 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2068 -2.5239 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4532 -1.0845 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 -2.7367 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -3.8709 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 1.3177 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2266 0.4137 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -2.3780 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 -1.3192 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1208 -3.2772 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 -3.5898 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 -0.0038 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6194 -1.6914 2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 -0.5270 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 1.4800 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 2.7748 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -1.4561 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 -3.0183 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 -2.7528 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 2.2692 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 2.2770 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 0.9998 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7245 1.1940 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7622 2.8783 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 2.9150 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2676 -1.8692 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -0.8803 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 -0.4962 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9097 -0.9045 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9479 0.4499 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3397 0.7586 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 0.9128 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 0.1176 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8630 -3.3018 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -2.2752 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 -2.8691 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 -1.0086 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 -0.9401 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 -0.1592 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3973 1.0349 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4716 1.7760 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7316 3.4914 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 2.6376 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1661 3.2735 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8017 4.3664 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7503 3.7599 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 62 1 0 0 0 0
2 22 1 0 0 0 0
2 74 1 0 0 0 0
3 24 2 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 10 1 0 0 0 0
6 34 1 0 0 0 0
7 12 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 21 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 14 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 16 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
18 53 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 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 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
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 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,10S,11R,13R,14R,17R)-11-hydroxy-17-[(2S)-2-hydroxy-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/c1-19(2)10-9-14-30(8,33)20-11-16-28(6)21(20)18-22(31)25-27(5)15-13-24(32)26(3,4)23(27)12-17-29(25,28)7/h10,20-23,25,31,33H,9,11-18H2,1-8H3/t20-,21-,22-,23+,25-,27+,28-,29-,30+/m1/s1
4.3 InChlKey
QFFYREQVSNSSTO-TUYUGJPXSA-N
4.4 Canonical SMILES
CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)O)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
