3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 92 0 1 0 0 0 0 0999 V2000
1.0349 1.8203 0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -3.1034 1.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2712 0.9363 2.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2961 -1.1175 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3466 -2.5477 -1.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 -5.2607 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6337 3.2658 -1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2695 3.7173 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 -1.0579 -0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2011 0.3556 -0.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4659 -1.5447 -0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6891 0.9243 -0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6983 -0.2166 -0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5917 -0.4640 -0.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0193 -2.0841 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.3975 -0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3613 -1.4926 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 0.8560 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1281 -2.7594 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 2.0509 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 0.2657 -0.2609 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9982 -0.9697 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -1.2063 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6489 -2.6720 0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4054 -1.8838 -2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 1.5395 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 2.5544 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 1.4338 0.7396 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1774 -0.8541 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 -0.7034 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 0.7380 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2726 -1.5627 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 -4.4317 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 1.7102 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 3.1828 -0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4452 -4.7414 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 4.1581 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 5.5771 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9759 4.1902 1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 0.1457 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 -0.4790 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 -0.2503 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6702 -2.7231 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 -2.7878 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 2.2885 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1231 -2.2651 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 -1.3007 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 0.7422 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0162 1.6343 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 -3.7141 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -2.7155 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 1.6961 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 2.9149 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4091 0.6234 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -0.4343 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -0.4617 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 -1.9666 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 -3.2618 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 -1.1580 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -1.9248 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 -2.8674 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 0.7872 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9998 1.9939 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 2.3283 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5819 3.1397 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3977 3.2491 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3722 1.8493 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2177 -1.5802 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1883 -0.4477 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9201 -1.3896 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 2.5194 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4546 1.6769 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 0.7570 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 1.0890 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4894 1.3942 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 1.6166 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 3.5007 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 -4.5217 3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7041 -5.8039 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 -4.1570 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0930 -1.6828 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4903 3.0073 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 5.9597 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 6.2670 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 5.6096 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 4.4391 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2315 4.9325 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 3.2324 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5010 4.3327 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 71 1 0 0 0 0
2 24 1 0 0 0 0
2 33 1 0 0 0 0
3 28 1 0 0 0 0
3 72 1 0 0 0 0
4 32 1 0 0 0 0
4 81 1 0 0 0 0
5 32 2 0 0 0 0
6 33 2 0 0 0 0
7 35 1 0 0 0 0
7 82 1 0 0 0 0
8 37 1 0 0 0 0
8 89 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 30 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 37 1 0 0 0 0
35 77 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 38 1 0 0 0 0
37 39 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5,6-dihydroxy-6-methylheptanoic acid
4.2 InChl
InChI=1S/C31H50O8/c1-16-19-10-13-30(6)26(29(19,5)12-11-21(16)33)22(34)14-20-25(23(39-17(2)32)15-31(20,30)7)18(27(36)37)8-9-24(35)28(3,4)38/h16,19-24,26,33-35,38H,8-15H2,1-7H3,(H,36,37)/b25-18-/t16-,19-,20-,21+,22+,23+,24?,26-,29-,30-,31-/m0/s1
4.3 InChlKey
PGLFLDPZTHZNCH-UBMISKSXSA-N
4.4 Canonical SMILES
CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC(C(C)(C)O)O)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(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@H](/C4=C(/CCC(C(C)(C)O)O)\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
