3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-7.4379 1.1524 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5412 -1.1569 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2476 1.6778 0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 0.5897 -0.6322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1623 -0.8021 -0.2111 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0456 0.5364 0.1161 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2627 0.2879 -0.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4846 0.2991 0.7405 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3581 -0.7811 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 1.6678 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -1.7389 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 1.5023 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 -0.5682 -0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3425 -1.1235 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 1.3002 -1.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3067 1.0476 -2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -1.2600 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8315 -0.6656 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 1.6593 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 -1.9327 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 -1.8712 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -0.3775 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6832 1.5256 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3962 0.7233 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 0.8854 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 2.6838 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3342 -1.6463 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 -1.1196 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 0.7559 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 -0.6032 0.5006 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1005 -0.8465 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1170 0.2518 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4479 -2.0528 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 1.0607 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 0.2091 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 2.6690 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 1.6774 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4599 -1.7689 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -2.7740 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 1.1850 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 2.4986 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 -0.0203 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -1.7412 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -1.0972 -2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 1.3770 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 0.4234 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 2.0769 -2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 1.0150 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 -1.3893 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0816 -2.2361 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 -0.5726 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 2.2352 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7291 2.2557 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 -2.3643 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 -2.6404 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -2.8039 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 -1.3401 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 -0.5521 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 0.2542 2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1339 2.5239 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8481 1.0578 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2674 1.6260 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7838 -0.0529 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9349 2.6521 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 3.1959 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8253 3.3365 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0108 -2.6726 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0223 -1.3779 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4315 -1.6581 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5447 -1.1336 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -0.4400 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1292 -2.1298 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 -1.2548 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1489 0.7670 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1135 -0.1543 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9041 0.9941 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3994 -2.4803 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6861 -2.8362 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5446 -1.7807 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 21 2 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 20 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 25 1 0 0 0 0
15 26 1 0 0 0 0
15 45 1 0 0 0 0
16 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 24 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 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 29 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 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 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
30 31 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-17-[(2S)-4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H46O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,23,25H,10-17H2,1-8H3/t18-,19-,20-,23-,25?,28+,29-,30+/m0/s1
4.3 InChlKey
LLEVBDQGRCWBIO-MNWFHJLVSA-N
4.4 Canonical SMILES
CC(CC(=O)C1C(O1)(C)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
4.5 lsomeric SMILES
C[C@@H](CC(=O)C1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[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
