3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-1.0756 -1.5331 -1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 0.9587 2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6423 1.8706 -0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 -1.9762 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -0.1844 1.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6765 -0.9182 1.2605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1662 -0.2439 -0.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6746 0.0976 -0.8657 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7578 -0.4470 0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7208 -0.5191 0.1582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8433 -0.8916 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 0.4752 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 -1.5139 0.3829 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2432 -0.2745 -1.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6809 -2.4534 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 -0.3739 1.6338 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2375 -0.0566 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1162 -2.8313 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 1.6121 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 1.2769 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -0.6868 2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 -0.6013 -2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 1.4774 -0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9134 -1.5960 -0.7210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3647 1.9892 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8809 -0.7835 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 -0.4792 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 -0.2541 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 -2.6919 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4591 0.2349 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1972 1.5042 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7914 2.7694 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5791 4.0003 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 3.0432 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 -1.3077 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 0.5282 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 -1.6070 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 -0.7947 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8418 -1.9657 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 0.5269 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 1.5135 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 -1.2904 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 0.2931 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7619 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 -3.0062 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -0.9920 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 -3.4830 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -3.4039 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6161 2.1775 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 1.9885 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 1.9374 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 1.3125 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3404 1.7461 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 0.3421 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -0.8996 3.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 -1.3377 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -1.6890 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.2593 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -0.4146 -2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 1.9999 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 1.6600 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 3.0843 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5999 -1.8421 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 -0.3414 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9767 -0.7501 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1925 -0.2695 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0434 -1.5523 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 0.0705 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -1.3579 -2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 0.9729 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 0.5290 -1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -0.3667 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 -3.6898 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 -2.5841 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7580 -2.6865 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6530 2.8404 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -2.0483 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8323 0.3620 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2156 -0.5072 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1624 1.3596 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5425 3.7467 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0251 4.6187 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7784 4.5936 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 3.4550 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 2.1738 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 3.7822 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 69 1 0 0 0 0
2 16 1 0 0 0 0
2 70 1 0 0 0 0
3 23 1 0 0 0 0
3 76 1 0 0 0 0
4 24 1 0 0 0 0
4 77 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 20 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 35 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 13 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 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 24 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 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 25 1 0 0 0 0
23 60 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 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
30 31 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 32 2 0 0 0 0
31 80 1 0 0 0 0
32 33 1 0 0 0 0
32 34 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
(3S,5S,6S,8S,9S,10R,12R,13S,14R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
4.2 InChl
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22+,23+,24-,25-,27-,28-,29+,30-/m1/s1
4.3 InChlKey
SHCBCKBYTHZQGZ-XUIOTSDSSA-N
4.4 Canonical SMILES
CC(=CCC[C@](C)(C1CC[C@@]2([C@H]1[C@@H](C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C
4.5 lsomeric SMILES
-
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
