3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
1.8429 2.5197 -1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7030 1.9601 0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1189 -0.7417 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 1.4769 -1.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3278 1.6209 -0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2833 -2.1270 1.5272 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2127 -1.1744 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6495 0.2399 -0.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1225 0.7313 -0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8486 -1.6197 -0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0200 -0.4719 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3165 -2.2525 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 1.3022 -0.4968 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7191 -1.7176 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1833 -0.5357 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 -0.1356 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 1.7766 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -2.8717 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 0.8424 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 -1.0635 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7053 1.4231 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 -0.9671 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -1.8671 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 -2.4059 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4817 1.8884 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6633 1.3114 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3888 -0.3407 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 -1.0310 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -0.2019 0.5604 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7183 -0.7894 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5147 -0.1920 2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0239 -0.0580 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9996 1.4216 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2809 2.2529 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7338 2.2536 1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 3.6894 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6564 -1.7609 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7929 -2.3853 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 0.0950 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -0.7246 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -2.9345 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 -2.9040 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 1.5408 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 -1.5015 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4369 -2.5177 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3831 1.5417 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 2.7685 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8184 -3.4146 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0931 -3.6075 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 0.8710 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6093 1.5751 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 -2.0350 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.6911 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 -0.3906 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8664 0.7030 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6489 1.9408 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0345 2.1909 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0272 -2.0166 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4208 -1.0353 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 -2.7670 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 -2.5182 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 -3.0136 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4195 1.3610 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 2.9400 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3653 -1.3811 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -0.0937 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0730 0.2896 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0904 -2.0914 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6180 -0.9003 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1931 -0.7816 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 0.8369 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 3.1600 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 -0.8331 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 -1.8379 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8158 -1.1659 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 0.0739 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 0.5500 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 -0.0660 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 1.9370 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7393 1.3215 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9947 1.2452 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9533 2.6531 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6383 2.8587 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9760 3.7130 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 4.2229 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0858 4.2471 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1469 2.1267 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5704 -1.6391 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2206 -3.1960 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4291 -2.8007 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 72 1 0 0 0 0
2 26 2 0 0 0 0
3 32 1 0 0 0 0
3 37 1 0 0 0 0
4 33 1 0 0 0 0
4 80 1 0 0 0 0
5 34 1 0 0 0 0
5 87 1 0 0 0 0
6 37 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 24 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
30 32 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 78 1 0 0 0 0
33 34 1 0 0 0 0
33 79 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 38 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4S,6R)-2,3-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate
4.2 InChl
InChI=1S/C32H52O6/c1-18(16-23(38-19(2)33)27(36)29(5,6)37)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34,36-37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
4.3 InChlKey
KRZLECBBHPYBFK-JSWHPQHOSA-N
4.4 Canonical SMILES
CC(CC(C(C(C)(C)O)O)OC(=O)C)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
4.5 lsomeric SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)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
