3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-3.9779 0.3318 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 1.5468 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9666 2.1254 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 1.9067 1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 -1.3571 -0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2408 -1.5673 0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5351 0.1950 -0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0245 0.6277 -0.3836 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2933 -0.7852 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0086 -0.2691 0.4495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2978 -2.1431 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 -1.2629 0.2869 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8656 -2.9783 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7302 -1.7762 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4313 1.0522 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5402 0.1190 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 -2.7490 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 2.1219 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9608 0.6900 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -1.8818 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -1.1475 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7850 -1.0847 -0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2923 0.5530 -1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 1.6683 0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5299 2.4291 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -0.6137 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2280 -0.3317 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1085 -1.6283 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 -1.7132 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6926 -0.4297 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2625 0.7028 -0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1603 2.0421 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5279 2.4957 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 3.1112 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 0.4502 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -1.0659 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 -0.0719 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 -3.2217 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -1.9620 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8851 -0.7065 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -3.6436 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -3.4784 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 -2.3631 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 -2.0955 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 0.9291 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 2.1166 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9264 -3.4694 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 -2.9416 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 2.4394 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 2.7835 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6315 -1.2571 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8203 -2.9004 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 -1.9530 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 -0.0913 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 -1.7415 2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 -1.3091 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 -0.4561 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1514 1.1549 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 0.9396 -2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6209 1.9648 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 3.5100 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4065 2.1969 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3253 -0.2890 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -0.4235 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 -1.6981 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 0.1589 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2953 -0.0801 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1569 -1.4131 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 -2.4999 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7808 -1.9087 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -1.1051 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 -1.7398 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0463 -2.7392 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 -0.4949 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2566 -0.3546 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9451 0.7699 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 3.0855 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4535 3.4744 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9179 1.8098 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2599 2.5739 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4587 4.0654 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5644 2.8485 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 3.2764 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 2.7733 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 31 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 77 1 0 0 0 0
4 32 1 0 0 0 0
4 84 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 13 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 15 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 23 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 24 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
18 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 28 1 0 0 0 0
22 29 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 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 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
4.2 InChl
InChI=1S/C30H50O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
QGCCUCCCAADKTL-QMDZCIRGSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)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
