3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-2.5732 3.2442 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3301 -0.8915 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 -0.0982 0.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5951 1.0045 0.5886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9919 0.9084 -0.0504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6014 -0.4906 0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6423 0.3250 0.8912 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2129 -1.4502 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 -0.6669 -0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2183 2.2864 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 -1.6575 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 1.8637 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9207 2.0221 0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9511 -0.3263 0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6288 -0.0922 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8884 0.5812 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7211 -1.8971 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 1.7572 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 -0.8968 -1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3745 0.4522 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -2.0320 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 0.2284 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9666 -0.7589 0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8384 -1.8509 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 -0.4031 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1033 -0.2005 -0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4485 -0.9728 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 1.3083 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2928 -2.4782 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6010 -0.4277 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7392 1.6101 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7453 0.8796 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8839 1.0300 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 -0.5128 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 0.1027 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 -1.5120 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3756 -2.3045 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 3.0765 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 2.6743 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -1.8149 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 -2.5905 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 2.3327 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 2.2006 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7732 2.1752 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -0.0771 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -0.1708 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 0.8219 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 -0.9342 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 -1.8346 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 -2.8251 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 2.5983 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -1.8516 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 -0.1028 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9025 -0.9258 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5616 0.3837 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9171 1.3504 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 -2.2763 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6330 -2.8789 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 1.3146 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8761 0.0628 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -0.6055 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8114 -2.3420 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3934 -2.1667 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 -2.2694 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 3.1315 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 -1.4616 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 0.0482 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 -0.6343 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3569 -1.0447 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7430 -0.8730 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2280 1.7694 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8447 1.8191 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4299 -2.8794 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1763 -2.7101 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1816 -3.0143 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5202 -0.9902 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 -0.5102 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8112 0.6207 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1561 1.0784 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6620 2.6830 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7910 1.3317 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 65 1 0 0 0 0
2 23 1 0 0 0 0
2 69 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 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 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 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 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 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
28 31 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
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 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-ethyl-6-methylheptan-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/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
4.3 InChlKey
SXJVFYZNUGGHRG-PZHNMUJHSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](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)C(C)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
