3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-4.8702 -0.8765 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3552 1.1391 1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5629 1.8639 1.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0208 0.8368 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 0.3668 -0.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1609 -0.8689 -0.7637 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0625 0.0411 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2747 0.5492 -0.2213 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8332 0.4982 -0.5133 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6210 -0.8338 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 1.6675 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 -2.0261 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1775 -1.4828 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4996 1.6641 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 -0.5862 0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1737 0.8341 0.0727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5515 0.4686 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 -0.9658 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4683 1.8706 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 -1.9771 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 -0.6129 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -1.9533 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 0.1789 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 0.3776 -0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9873 1.8503 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 0.8262 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 2.3318 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 1.3193 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7867 -1.2925 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2962 -1.3713 1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 0.3596 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3009 -0.9351 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8335 -2.1667 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5510 -1.0946 1.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1599 0.2131 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 0.8290 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 2.5286 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 1.8822 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 -2.2904 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -2.9425 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6837 -1.7286 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7220 -1.9671 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7043 1.6103 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 2.6466 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 -0.2897 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1413 0.6604 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -0.3409 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 1.4071 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 0.4252 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 -1.0719 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 -1.8512 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.1046 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 2.1995 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 2.6323 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -2.6215 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 -2.4652 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 -2.9256 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6437 -0.7747 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 0.1439 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 0.9521 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 0.1899 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3570 2.8365 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 1.6383 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 2.5428 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 2.7377 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 2.9536 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7806 2.1462 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6979 -0.7912 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8572 -1.2780 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5062 -2.3418 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 -0.9167 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3701 -1.3538 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 -2.4236 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1118 0.1988 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5782 -2.1281 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9207 -2.2527 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3746 -3.0826 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6188 -1.1710 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 -0.2605 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0548 -1.9960 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3820 2.3511 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2494 1.6932 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 32 1 0 0 0 0
2 26 2 0 0 0 0
3 28 1 0 0 0 0
3 81 1 0 0 0 0
4 31 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 22 2 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 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 20 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 27 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 25 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-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/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25+,28-,29+,30-/m1/s1
4.3 InChlKey
QVEUBDDZMCFHNJ-BZXSMNKYSA-N
4.4 Canonical SMILES
CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C5C(C(C(O5)(C)C)O)O
4.5 lsomeric SMILES
C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H]5[C@@H]([C@@H](C(O5)(C)C)O)O
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
