3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-2.0957 0.6218 -2.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 1.7149 2.7865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 3.2409 0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4698 -1.5285 2.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4200 -3.3925 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 2.1666 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9938 -2.1319 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9857 -1.3762 1.9707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8956 1.1426 -1.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0468 1.6516 0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3480 1.6981 -0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0428 1.3692 0.4507 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3777 1.2256 -0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0662 1.7091 -2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 1.0083 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 1.6114 -1.7773 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7156 -0.0631 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0392 1.4231 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 1.3860 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 -0.4044 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 3.2017 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 1.8262 0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2397 -0.5861 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 2.4964 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8373 -0.1651 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0607 0.1184 -1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 -1.9834 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 -1.5719 1.6572 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9581 -2.0530 0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4420 1.5314 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8911 1.3636 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 -2.3455 -2.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -3.0521 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 -0.1054 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 -0.5796 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7448 -2.0314 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9875 -2.4107 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7778 -3.0318 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9625 -1.7698 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 -1.9244 1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 2.7887 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 0.1374 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 2.7602 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 1.1741 -3.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0530 1.3345 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5326 -0.0838 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 2.5620 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 -0.7694 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 1.3598 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 2.2045 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 -0.8407 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -0.9411 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 -0.6853 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0824 3.5802 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 3.5044 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3260 3.7691 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 2.4540 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 3.4864 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 2.4566 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6617 0.5184 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 0.1441 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 -0.2477 -2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 -2.2671 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8404 -1.4573 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -0.2236 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 0.4982 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 2.2312 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 1.6620 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 -2.4173 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4050 -1.6038 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1381 -3.3180 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2840 -2.9546 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2177 -4.0670 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -2.9774 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 3.4800 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1586 -0.9319 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0832 -3.3710 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 -0.7620 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0512 0.1253 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3715 -3.4348 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 -2.3391 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7483 -1.7654 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2388 -4.0257 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 -2.7867 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 -3.1249 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6466 -2.9684 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0362 -1.2736 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3022 -1.6343 2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 65 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 75 1 0 0 0 0
4 28 1 0 0 0 0
4 76 1 0 0 0 0
5 29 1 0 0 0 0
5 77 1 0 0 0 0
6 31 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 39 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 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 30 1 0 0 0 0
22 31 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 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
27 29 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 34 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 35 2 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 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 40 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
4.2 InChl
InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
4.3 InChlKey
LMJMTWXDWFWZHV-OBTWUPKTSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(C4(C)C)O)O)C)C)C)O)O
4.5 lsomeric SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C)C)C)O)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
