3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-0.8009 -3.5485 -0.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 1.0762 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 1.8571 0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2624 -3.8998 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9077 0.8348 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 2.7627 1.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 0.8166 2.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -1.3072 -0.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5194 -2.3046 0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8746 -1.8184 -0.4087 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2415 -0.3727 0.0228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2820 0.1150 0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6480 0.0819 -0.5999 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0701 0.6027 -0.2613 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8326 -1.8555 0.6615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6518 -2.5436 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 -2.5008 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9797 -2.8034 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0520 -1.2607 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 -1.0504 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 1.2960 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -2.3191 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4883 0.4915 -2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 -2.8620 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1293 -0.6960 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6588 1.6654 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5878 0.4705 0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1849 -2.5387 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 2.3647 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 1.8134 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9463 3.2374 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 3.1916 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 3.7504 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2780 2.5943 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9249 4.6593 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 -1.8440 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 -0.4599 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3438 0.0998 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 0.8019 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -1.0348 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -1.7707 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 -3.5115 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 -3.5083 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -1.9051 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -3.7515 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 -3.0289 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -0.6665 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 -2.2500 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 -0.8128 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 2.1955 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1420 1.0847 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 -3.0721 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 -4.2400 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 1.4028 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 0.7051 -2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -0.2971 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7969 -1.5493 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2625 -0.4544 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 2.4784 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 2.0697 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6222 0.1636 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 -3.3383 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -1.6027 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5879 -2.4547 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1840 1.5794 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 4.0762 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 2.6776 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 3.3664 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8070 3.2795 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4879 3.9558 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 4.3355 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 1.8860 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 2.9767 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 2.0501 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8561 5.1076 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 5.4765 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 4.1150 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 53 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 24 2 0 0 0 0
5 27 1 0 0 0 0
5 65 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C28H42O7/c1-15(2)13-22(32)35-25-24(34-17(4)30)23-21(8-7-18-14-19(31)9-11-26(18,23)5)28(33)12-10-20(16(3)29)27(25,28)6/h7,15,19-21,23-25,31,33H,8-14H2,1-6H3/t19-,20+,21+,23+,24-,25+,26-,27-,28-/m0/s1
4.3 InChlKey
VZYFPJYRFFDDKS-GJULNNQYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C(C2C(CC=C3C2(CCC(C3)O)C)C4(C1(C(CC4)C(=O)C)C)O)OC(=O)C
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O)C)[C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)OC(=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
