3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 96 0 1 0 0 0 0 0999 V2000
-4.5282 -1.7581 -0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -2.0792 1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 1.4967 0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 3.1591 -1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 -0.2822 -1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3924 1.7630 -0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6144 -2.6256 1.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1215 0.2184 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -1.0464 -0.3594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1565 -1.7516 -0.8642 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0748 0.4808 -1.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3203 1.3250 -0.5330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5004 -2.0632 -0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1015 -0.9786 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 0.3201 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5905 0.4301 -0.7430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2866 1.1839 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -3.2007 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 -3.4386 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8937 -1.9065 -0.2399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4552 2.6146 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 -0.8372 0.1343 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4604 -0.8666 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 -1.5382 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 1.1711 -0.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1387 1.7412 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 3.3489 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9648 2.4336 -1.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5233 -0.5099 -0.5071 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8152 -3.0149 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 -0.3605 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4497 1.1025 0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9876 -2.5961 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3284 0.9492 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 1.8947 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8819 1.0934 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 -3.5000 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 1.3763 2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 3.3760 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 1.2367 2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9461 1.6390 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -1.7853 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 0.4099 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 -1.9896 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5950 0.1840 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 0.9263 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 0.0978 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 1.5063 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3514 2.0966 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -3.9040 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 -3.3481 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 -3.9046 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 -4.1404 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 2.3573 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6335 3.3081 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 -0.5619 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 -0.2382 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 -0.3644 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 -1.8166 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 -2.5747 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7231 0.5124 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 0.8984 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 2.1818 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 2.5066 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 4.2196 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 3.7591 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9475 2.1397 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 0.2346 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -4.0138 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 -2.9637 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8088 -2.9762 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 -3.0275 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6511 -0.8503 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 -0.8989 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 3.9329 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2401 -0.8418 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4962 1.9270 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0635 0.5720 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8769 -2.9047 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6125 -4.1094 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4090 -4.1650 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8343 1.1979 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6076 1.0289 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5561 2.4643 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3742 0.9319 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 3.5013 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0991 3.8866 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 3.8893 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3471 1.1981 3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 1.8110 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 0.2248 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9284 1.5592 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8719 2.1725 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 33 1 0 0 0 0
2 20 1 0 0 0 0
2 72 1 0 0 0 0
3 25 1 0 0 0 0
3 34 1 0 0 0 0
4 28 1 0 0 0 0
4 75 1 0 0 0 0
5 29 1 0 0 0 0
5 76 1 0 0 0 0
6 32 1 0 0 0 0
6 82 1 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 26 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
14 24 2 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 25 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 19 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
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 28 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 31 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
35 77 1 0 0 0 0
36 41 2 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 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
40 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,5S,6S,10R,13S,17S)-4-acetyloxy-3-hydroxy-10,13-dimethyl-17-(2,3,5-trihydroxy-5-propan-2-ylhept-6-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
4.2 InChl
InChI=1S/C33H52O8/c1-9-33(39,18(2)3)17-27(37)32(8,38)26-11-10-22-21-16-25(40-19(4)34)28-29(41-20(5)35)24(36)13-15-31(28,7)23(21)12-14-30(22,26)6/h9,16,18,22-29,36-39H,1,10-15,17H2,2-8H3/t22?,23?,24-,25-,26-,27?,28-,29-,30-,31+,32?,33?/m0/s1
4.3 InChlKey
MNDQUDMUNARWIC-OHSKNXQKSA-N
4.4 Canonical SMILES
CC(C)C(CC(C(C)([C@H]1CCC2[C@@]1(CCC3C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4OC(=O)C)O)C)OC(=O)C)C)O)O)(C=C)O
4.5 lsomeric SMILES
-
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
