3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-2.0646 3.1217 -0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0173 -0.2423 1.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -0.5037 -0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1864 0.7552 -0.1377 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6940 0.7609 -0.4467 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3467 -0.5096 0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9865 -0.1555 -0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0605 -1.7182 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -0.5817 -0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6876 1.9021 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5767 -1.8138 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 1.3440 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 2.0307 0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0980 -1.0049 -0.8279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4432 -0.6978 -2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 0.7801 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 -1.6372 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8596 1.9215 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 -0.9905 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0670 0.8077 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 -1.6236 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 -0.3156 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 -0.2353 1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1645 -2.3607 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 0.0558 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2811 0.7344 0.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4186 -0.0556 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5833 1.0384 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5924 -1.4883 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7610 0.6817 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 0.7703 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 0.7540 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2459 -0.3929 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -0.2242 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -1.6584 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3837 -2.6531 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5852 2.7971 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4327 2.1795 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 -2.0967 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 -2.6411 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 1.5122 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 1.8952 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 2.2752 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 -1.1918 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 0.0847 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 -0.6985 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 -1.6607 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -1.4674 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 -2.6471 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 2.8501 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -2.0171 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6395 -0.3320 -2.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2219 -0.9524 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4351 1.7959 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5016 0.6411 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4684 -1.9618 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4269 -2.3474 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2072 -1.0068 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 0.5747 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3107 0.0386 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1179 -2.8634 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 -3.0373 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0554 -2.2734 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 3.9333 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1640 0.7252 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9027 -0.8447 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1958 1.7031 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 -0.9091 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1734 -0.1139 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4918 1.6374 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7008 0.1222 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7670 1.6159 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8726 -1.5088 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6802 -2.0784 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3835 -1.9998 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1752 0.6770 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6553 1.7214 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4966 0.2021 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 64 1 0 0 0 0
2 23 1 0 0 0 0
2 68 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 31 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 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 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 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 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 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
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 30 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
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19-,21+,22-,23+,24+,25+,26+,27+,28-/m1/s1
4.3 InChlKey
QZTNWQQTEVRSMC-ZGGUSAARSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C)C(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
