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
-4.6954 2.0697 -1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8851 -0.9875 1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4551 -3.0909 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9176 -1.1582 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 1.0324 -0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0064 1.9013 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5927 -0.0941 0.5339 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9070 -0.9280 0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1893 0.9710 0.5218 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0801 0.0792 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4147 1.8992 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 -0.9484 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 1.1065 -1.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7937 -0.1065 1.5301 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7269 2.9285 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 1.9304 0.8824 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5113 -0.6006 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 -1.7559 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 3.1642 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 0.4366 -1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 2.6935 1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 -1.9316 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6877 -1.8519 0.6042 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7791 -1.7897 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6798 0.3905 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 -1.1461 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 1.3645 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5716 1.3341 1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 0.8950 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5345 0.3155 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 -1.1856 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9520 -1.8449 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4342 -1.7901 -2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9019 -3.3020 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 0.4414 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 0.4389 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 0.6845 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1750 2.6386 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 2.4942 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6561 -1.6772 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 -1.5527 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 0.6105 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 0.3414 2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 3.8624 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9402 2.5405 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 2.2369 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -1.3569 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -2.7856 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 3.3527 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 4.0648 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 -0.2879 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 -0.0690 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 1.2169 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 2.0677 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 3.4859 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 3.2034 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 -1.4967 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -2.8052 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 -2.3480 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7265 -1.8957 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9587 -2.6543 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0314 -0.9002 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6411 -0.1371 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7513 1.1247 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5914 0.9257 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5985 -1.6144 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 -1.8877 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5612 -0.3345 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4133 2.6518 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 -1.6445 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6260 -3.8058 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 0.7922 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 2.3560 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 0.8497 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 0.9245 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7540 0.4823 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3111 0.8571 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8259 -1.7073 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 -1.3248 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3904 -2.3142 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7098 -2.2471 -2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6177 -0.7595 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8845 -3.7794 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1790 -3.8874 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -3.3587 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 -1.5993 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 69 1 0 0 0 0
2 14 1 0 0 0 0
2 70 1 0 0 0 0
3 23 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 86 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 18 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 13 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 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 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 24 1 0 0 0 0
23 60 1 0 0 0 0
24 61 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 28 1 0 0 0 0
27 29 2 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-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(10-9-13-26(2,3)34)19-11-15-29(7)24(19)20(31)16-22-28(6)14-12-23(33)27(4,5)25(28)21(32)17-30(22,29)8/h10,19-25,31-34H,9,11-17H2,1-8H3/b18-10+/t19-,20-,21+,22-,23+,24+,25+,28-,29-,30-/m1/s1
4.3 InChlKey
MBCVDXKSUIEGMS-JDECSRCXSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C)O)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C
4.5 lsomeric SMILES
C/C(=C\CCC(C)(C)O)/[C@H]1CC[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
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
