3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-1.4562 -2.5252 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4896 -0.8437 -1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 1.0592 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1718 -0.2059 0.9989 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3574 -0.0818 1.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8915 0.2437 -0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3488 0.6122 0.6320 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4237 1.2568 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 0.4599 -0.3803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9143 -0.5164 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 1.3898 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -0.0940 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 -1.3594 1.5861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4074 1.6988 0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5846 2.3372 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1623 -0.6001 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 0.3448 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -1.4021 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8347 1.8522 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6600 -0.7332 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4946 0.2725 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 1.1545 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0680 -0.8656 -1.1397 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2805 2.4069 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2530 0.0479 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6605 -0.5021 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0983 -1.5628 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0520 -1.0411 -2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 -2.8031 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4063 -1.0317 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 0.7372 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -0.6538 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 -0.1549 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 0.4084 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8395 2.1533 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -1.5771 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 0.0576 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 2.3599 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 1.4260 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 0.5650 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 -0.9671 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8498 -1.4164 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 2.4512 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 2.5500 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9668 2.2675 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 3.2235 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 -0.5569 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 1.1937 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 -2.1474 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 2.6596 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9161 1.9786 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 2.0244 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 -1.5982 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 0.1345 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 1.2271 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7705 0.1262 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5526 1.9874 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 0.7765 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 -1.8291 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 1.7072 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1987 2.9619 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 3.1628 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8540 -3.3025 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5430 -0.7791 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1845 0.4487 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7971 0.0150 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7129 -0.9256 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3768 0.3289 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1309 -1.8500 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0291 -0.8825 -2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5203 -1.7633 -3.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 -0.0978 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1846 -2.6198 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6108 -3.6164 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1744 -3.1600 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 63 1 0 0 0 0
2 23 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 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 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 42 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
17 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 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 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
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 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 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
4.2 InChl
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
4.3 InChlKey
OYXZMSRRJOYLLO-RVOWOUOISA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)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
