3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
1.2351 1.9753 1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 -3.0460 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5194 1.2723 1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 -0.9878 1.4562 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 -1.4958 -0.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -4.8469 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8160 -0.8768 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0943 0.5635 -0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2803 -1.2496 -0.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6186 1.0400 -0.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6468 -0.1415 0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5946 -0.1814 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7685 -1.9277 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 1.6467 0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3972 1.2080 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 -2.4843 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 -1.3749 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 2.0415 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 -0.9047 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0055 -0.7983 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 -2.2876 0.6721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0055 -1.4737 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 0.2122 -0.5797 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7912 1.7719 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 2.4569 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4459 1.2869 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 -0.1955 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0349 -0.9695 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2689 1.2782 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 -0.9645 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 -4.3192 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 1.7549 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 -4.9959 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7489 3.2017 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 4.1888 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4190 5.5849 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 4.0381 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 0.4368 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 -0.0036 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6048 -0.5041 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 -2.5020 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 -2.6859 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2347 2.5664 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 1.1707 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 1.9993 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 -2.5006 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 -3.4278 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 -2.1974 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8746 -1.0965 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 1.5992 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 2.9561 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 -0.3334 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 -0.5047 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 -1.9285 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2311 -2.5665 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5263 -0.7659 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 -1.3778 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 -2.4798 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 0.6431 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 2.6050 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7854 2.1986 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 1.0971 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7516 2.9751 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6809 3.1616 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 2.7038 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9206 -1.4982 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0754 -0.6325 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8815 -1.6826 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 1.8636 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 1.4936 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 1.5575 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1094 1.1808 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 -4.4531 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6653 -6.0159 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6309 -5.0435 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8815 -1.4866 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 3.4472 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7329 5.6614 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0739 6.2847 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4085 5.9048 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4347 4.3067 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 3.0295 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 4.7076 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 65 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 26 2 0 0 0 0
4 30 1 0 0 0 0
4 76 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 23 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 15 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 25 1 0 0 0 0
18 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 21 1 0 0 0 0
20 27 2 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 32 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 35 2 0 0 0 0
34 77 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C31H46O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-22,24-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,24+,25-,27-,29-,30-,31-/m0/s1
4.3 InChlKey
DEKASDKLVVYODQ-UKHRKFAVSA-N
4.4 Canonical SMILES
CC1C2CCC3(C(C2(CCC1=O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CCC1=O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)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
