3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
3.6929 -0.1760 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 2.9870 -0.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7711 -0.9401 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 -1.6800 -0.2767 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3832 -1.7236 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6818 -0.5431 0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1269 -1.1289 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2371 -0.1739 0.7758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4411 0.3598 0.4826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7071 0.0972 -0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9203 -1.4183 -1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0070 -0.8516 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 -0.6908 2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.3053 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 0.5533 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 -1.1250 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7662 -3.0596 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 -3.1649 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 1.1630 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1363 0.7169 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9056 0.7003 0.7941 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0807 -1.2569 1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 1.7795 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 1.9356 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 2.1723 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 1.2200 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 -0.2352 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 0.4232 2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 2.5036 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4410 1.4975 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1008 0.0684 -0.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9497 1.7649 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 1.6964 -1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8262 -2.1655 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2385 0.3685 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 -1.6870 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 1.0397 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 0.8887 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -2.2622 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -0.5370 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -0.8903 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 -1.2004 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 -1.2778 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 0.3054 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 -0.9054 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 -2.3793 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8451 1.1075 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 1.0797 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 -2.0082 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 -0.9289 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 -3.3356 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 -3.8618 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8489 -3.1035 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7047 -3.8281 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 -3.1872 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 -3.5901 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 1.8988 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 1.0148 2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -1.8295 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 -0.8353 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5252 -1.9762 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7597 2.7730 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5347 1.1985 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 2.8277 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 2.4684 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 0.3957 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 1.8901 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2466 1.7822 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2211 -1.1653 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 0.2301 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 -0.4866 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -0.6464 2.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 0.9037 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1237 0.8190 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 3.5253 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 2.5072 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4564 -0.0150 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1992 2.7893 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 1.6332 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5399 1.0840 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 1.4463 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6722 1.0579 -2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 2.7338 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3178 -2.9080 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 -2.5274 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4145 -2.0546 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 31 1 0 0 0 0
2 24 2 0 0 0 0
3 31 1 0 0 0 0
3 34 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 12 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 23 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 25 1 0 0 0 0
21 28 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 24 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
25 29 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 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 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 1 0 0 0 0
30 32 1 0 0 0 0
30 33 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
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9R,10R,14S,17S)-17-[(2S)-6-methoxy-2,5,5-trimethyloxan-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/C31H52O3/c1-26(2)18-19-31(8,34-25(26)33-9)21-12-16-29(6)20(21)10-11-23-28(5)15-14-24(32)27(3,4)22(28)13-17-30(23,29)7/h20-23,25H,10-19H2,1-9H3/t20?,21-,22?,23+,25?,28-,29-,30+,31-/m0/s1
4.3 InChlKey
AVUFEQKMVHVFSN-LVYNKDFCSA-N
4.4 Canonical SMILES
CC1(CCC(OC1OC)(C)C2CCC3(C2CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C
4.5 lsomeric SMILES
C[C@]1(CCC(C(O1)OC)(C)C)[C@H]2CC[C@]3(C2CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)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
