3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-5.5693 0.7917 -2.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 1.6953 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 2.3522 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7201 -0.6491 -2.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3576 -0.1052 0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5345 -1.2057 1.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7793 -0.6128 0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9809 0.6143 0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0034 -0.9532 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -0.6205 -0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4701 0.3201 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 -2.4802 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 1.2492 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -2.1460 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 1.5307 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1279 -0.4489 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -2.1752 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 -1.9012 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 1.8646 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 -0.0237 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4630 -1.2597 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 -0.0090 -0.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2565 0.8798 -1.6217 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6714 2.0833 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5324 0.9009 1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1770 -0.4736 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4942 -1.6334 -1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -0.6824 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 1.4838 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 -0.1235 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 -0.8328 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9827 -0.3869 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 3.0668 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2838 1.1047 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2048 -1.2145 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 -0.4311 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -0.7459 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -2.7168 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 -3.3664 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 2.0761 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2052 1.2908 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -2.6689 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 -2.4924 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 2.1155 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 2.1821 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 -2.7202 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 -2.8499 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8448 -2.7763 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 -1.8304 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 1.7807 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 2.7710 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 -0.9056 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 0.8490 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 0.0702 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -1.3992 2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0499 -2.1037 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -0.3580 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -0.1401 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3111 1.0715 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2718 2.3219 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 2.9669 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 0.0503 2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 1.1781 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 1.7449 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0362 -1.3278 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1877 0.4338 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1881 -0.5604 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6216 -2.5701 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 -1.7975 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4403 -1.4399 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -0.5613 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 -1.7604 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 1.6124 -3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -0.2476 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5466 0.9494 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9534 -0.6832 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6068 -1.9105 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 3.0953 3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 3.5599 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 3.5820 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4905 1.7231 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4110 1.3779 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1999 1.3763 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0268 -2.2829 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4558 -1.0649 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0798 -0.9501 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4991 -0.3726 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 73 1 0 0 0 0
2 29 1 0 0 0 0
2 33 1 0 0 0 0
3 29 2 0 0 0 0
4 32 1 0 0 0 0
4 87 1 0 0 0 0
5 6 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 9 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 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 44 1 0 0 0 0
15 45 1 0 0 0 0
16 23 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 30 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
4.2 InChl
InChI=1S/C31H52O4/c1-27(2,34)16-9-10-20(26(33)35-8)21-13-18-31(7)23-11-12-24-28(3,4)25(32)15-17-29(24,5)22(23)14-19-30(21,31)6/h20-21,24-25,32,34H,9-19H2,1-8H3/t20-,21-,24-,25+,29+,30-,31+/m0/s1
4.3 InChlKey
ZRXAGZWWRWAQRP-GNUYNUDXSA-N
4.4 Canonical SMILES
C[C@@]12CCC3=C([C@]1(CC[C@H]2[C@H](CCCC(C)(C)O)C(=O)OC)C)CC[C@@H]4[C@@]3(CC[C@H](C4(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
