3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-6.6994 -0.0781 -1.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7056 2.0029 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 0.8842 0.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0786 -0.4810 0.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2801 0.4448 0.2150 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5649 0.9751 0.2604 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4121 -0.2464 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3269 -0.3118 0.7588 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0614 0.7033 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 -1.0158 1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 1.4722 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -0.5992 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 1.6213 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 -1.3540 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 -1.1424 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -0.9222 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 1.5438 0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3034 1.5584 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 1.9374 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1676 -1.5277 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4360 -0.6135 -1.5415 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5952 0.5432 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 2.0816 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 0.9470 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5658 -2.1708 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7309 -2.3867 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1076 2.5760 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0753 0.1932 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4739 -0.3657 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8632 -1.5999 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3076 -2.0101 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 -2.6592 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4203 -0.0701 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2877 0.0486 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -2.1014 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 -0.5637 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 0.8419 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 2.4602 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8842 -0.2007 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -1.4688 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 1.4913 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 2.6586 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9255 -2.1865 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 -1.0210 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 -1.8570 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 -0.2465 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 2.0809 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 2.4051 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2605 1.9885 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 2.0894 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 1.6517 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 2.9215 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 -1.7884 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 -2.4682 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3343 -1.1912 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 -1.3177 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 1.0558 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6642 0.1785 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6788 2.2574 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 1.8281 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 3.0363 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8976 0.2688 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1147 -2.8284 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 -2.8258 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 -1.5430 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5578 -1.8955 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1658 -3.0094 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 -3.0656 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 2.1086 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 3.2955 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 3.1833 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1117 0.3248 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3636 -0.6129 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 0.8738 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5061 2.4336 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2329 0.3248 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4074 -2.8795 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6991 -2.2747 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9398 -1.2130 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3003 -2.9767 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 -2.3253 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9466 -3.5325 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 72 1 0 0 0 0
2 24 1 0 0 0 0
2 75 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 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 21 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 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
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 28 1 0 0 0 0
24 62 1 0 0 0 0
25 63 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 29 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 2 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
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O2/c1-19(2)9-11-24(31)20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h9,20-21,24-26,31-32H,10-18H2,1-8H3/t20-,21+,24+,25?,26-,28+,29+,30-/m0/s1
4.3 InChlKey
KKWJCGCIAHLFNE-UJHWODAZSA-N
4.4 Canonical SMILES
CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC=C(C)C)O
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](CC=C(C)C)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
