3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
4.4484 -1.2168 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5703 -1.4420 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 -3.2335 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 1.0685 -0.3849 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9886 1.4885 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9040 -0.2563 0.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3651 -0.7314 -0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0049 0.3199 0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3400 0.4926 0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4442 2.1704 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 0.9120 0.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1657 -1.3849 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8483 2.6126 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -0.9470 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 1.7365 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 0.1757 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 2.3742 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8273 -1.8314 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0866 0.8636 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7203 1.9179 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 0.1662 0.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3906 -1.3665 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1999 -1.3018 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3145 -1.8192 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 0.4139 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7044 1.1492 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 0.1233 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8269 0.7494 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3166 -1.1841 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -2.0194 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 0.0043 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 0.0621 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 0.7759 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 3.0661 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 2.4810 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 0.8866 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 -1.7386 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -2.2529 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 3.6161 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 2.5475 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -0.7949 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1971 -1.7779 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 2.5793 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 1.5684 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 2.6154 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4798 3.0502 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -1.7390 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5656 -2.8251 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 0.0189 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 1.7554 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 0.6941 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 1.1674 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 2.8500 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 2.1239 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -0.6297 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 -2.0460 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 -1.9720 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0746 -1.9488 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -2.8286 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 -1.2045 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3807 0.1442 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7517 -0.1857 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 1.4650 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7803 1.0333 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4637 2.1953 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5194 0.9795 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1658 0.9670 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 0.1011 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7740 0.7143 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 1.7859 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 0.1634 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4041 -1.0700 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 -1.6357 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7285 -2.3815 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 30 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 23 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 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 27 1 0 0 0 0
21 28 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
4.2 InChl
InChI=1S/C27H44O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21-,24+,25-,26-,27+/m1/s1
4.3 InChlKey
AHDUWGQSZYSNEY-HUOCPXEISA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(=O)O5)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CCC(=O)O5)C
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
