3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 98 0 1 0 0 0 0 0999 V2000
-1.8065 -1.9702 0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 3.3291 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 2.5641 1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7164 1.7387 0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0188 -0.9915 1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0567 2.1564 -0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 -2.6341 -0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8351 -0.7386 -0.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2103 1.3029 -1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9397 -0.3698 -0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2127 0.9300 0.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0384 0.0399 -1.4957 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0603 1.1169 -0.9614 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9712 0.3194 0.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2603 -1.1640 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -0.8278 -0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2036 1.7642 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2474 0.4852 -0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3743 2.1772 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 -1.1332 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5232 -1.2679 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 1.8487 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1087 1.2618 1.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6669 -0.9330 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5847 1.8750 -2.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4963 1.3939 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0013 -1.6068 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8382 -1.5536 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5998 0.8525 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0248 -0.5479 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7280 0.8715 2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 1.3277 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 -2.8776 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 -1.9120 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 0.3250 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -2.7954 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 0.8692 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 -3.9510 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7214 -0.0939 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4698 -1.1756 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0370 0.6298 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0814 0.0870 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1742 -0.7221 -2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 0.4943 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5775 -0.0998 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4829 -0.8275 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 -2.2406 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 -0.5542 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 2.6876 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 1.2359 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 0.4302 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 -1.9794 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 -0.8455 -3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 -0.7626 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 -1.6415 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -2.1694 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 2.1837 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 2.7915 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0689 1.3364 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 2.7480 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7531 2.2637 -2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 1.2272 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9121 1.5180 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 2.4016 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 -2.6058 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 0.8542 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -0.4712 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 0.8844 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 1.6090 2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 -0.1242 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7395 -2.7277 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6064 -3.6584 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2054 -3.2864 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 -2.4132 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 -1.0324 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4625 -2.5938 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 3.1668 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 0.0866 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 -0.6006 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4259 2.6140 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5027 -1.7270 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7949 1.8253 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2629 1.1503 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 -3.5832 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -4.5351 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 -4.5950 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3139 -1.8742 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 -0.7473 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 -1.7805 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8978 -0.0065 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0958 0.8959 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1685 1.5675 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0013 -1.4323 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 -1.2458 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3632 -0.0557 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 36 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 77 1 0 0 0 0
4 29 1 0 0 0 0
4 80 1 0 0 0 0
5 30 1 0 0 0 0
5 81 1 0 0 0 0
6 32 2 0 0 0 0
7 36 2 0 0 0 0
8 39 1 0 0 0 0
8 42 1 0 0 0 0
9 42 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 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 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 35 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 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 78 1 0 0 0 0
35 79 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 43 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C34H52O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,21-24,27-28,37,40-41H,12-17H2,1-10H3/t21-,22+,23-,24+,27+,28-,31+,32-,33+,34+/m1/s1
4.3 InChlKey
VDLDNIIIESJMEV-NBFJMLLASA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(C3CC=C4C(C3(C(=O)CC2(C1C(C)(C(=O)CCC(C)(C)OC(=O)C)O)C)C)CC(C(C4(C)C)O)O)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1[C@](C)(C(=O)CCC(C)(C)OC(=O)C)O)C)C)C[C@@H]([C@H](C4(C)C)O)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
