3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 89 0 1 0 0 0 0 0999 V2000
-3.7480 -1.5663 -0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0992 3.3330 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 0.7481 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4093 -0.2737 0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8128 0.7448 1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4710 -2.5737 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6228 -2.5864 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5246 0.5028 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -0.4827 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7124 -0.3216 -0.8577 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8748 0.9465 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9015 0.7927 -0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4428 1.0503 -1.3830 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2556 -0.2854 -1.2767 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7887 2.1985 -0.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0357 2.0240 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8890 0.5310 1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8641 -1.6071 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -0.8052 1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 -1.5123 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 -0.3524 2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 2.2009 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 -0.4718 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6217 1.0611 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0846 1.3190 -2.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 2.0301 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7874 0.7134 0.5228 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2016 -0.1061 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3997 0.7024 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4647 -1.4073 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9967 -0.0416 0.2183 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8757 -1.5237 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8282 -0.5679 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0483 -1.3472 -0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8653 -0.0173 1.6896 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8137 -0.5645 0.6096 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5784 0.8946 2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9345 -3.3789 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0275 -0.2262 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 0.8360 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -0.2493 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 2.4337 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 2.9358 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7165 1.9859 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 1.4747 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 -1.8410 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 -2.4640 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 -1.8722 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9654 -0.2617 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 -1.4861 -2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 -2.4274 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 0.2454 3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 -1.2085 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 2.2475 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 3.1802 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -1.3904 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 -0.6211 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2351 1.9665 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2681 0.2333 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 1.2114 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 0.5886 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 1.2890 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 2.3113 -2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 2.8652 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 2.0814 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 0.6006 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 -2.4068 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6834 4.1043 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7182 1.3053 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2813 1.3419 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8166 -2.2516 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 -0.8946 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1913 -1.1226 -1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1887 0.2967 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7145 -1.5522 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4158 -0.8479 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5548 -1.2130 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4133 0.3793 3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8794 1.2277 3.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9541 1.8012 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1444 0.1095 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9673 -4.4164 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 -3.3419 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 -3.0965 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 67 1 0 0 0 0
2 15 1 0 0 0 0
2 68 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 31 1 0 0 0 0
5 35 1 0 0 0 0
6 32 2 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 81 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 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
25 63 1 0 0 0 0
26 27 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
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 36 1 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23+,25+,26-,27+,28+,29-,30+/m1/s1
4.3 InChlKey
LEORFFVSVUWAEY-VKZDBDJISA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
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
