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
-0.9892 -1.6614 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 3.9814 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0756 -1.7552 -0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -2.3923 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 3.2980 -0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 0.9733 1.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 -3.3585 -1.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8648 -1.2520 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0537 -1.8211 1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 0.6671 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7609 1.5843 -0.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9129 -0.6734 0.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6548 1.3176 -0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9587 0.4091 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1555 1.1344 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -0.1709 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0749 -0.7563 -0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4846 0.0610 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 2.8240 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 2.9281 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 -1.9986 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5652 1.7754 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 -1.2021 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 0.8770 0.4334 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7399 -1.3181 -0.6072 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1876 0.6890 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 2.1625 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 1.5885 -2.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 -2.3987 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 -0.9093 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 0.0966 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3353 1.1041 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 1.6566 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -0.6337 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4299 1.3056 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -2.9678 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 1.4059 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 -3.8762 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7403 0.3828 0.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0265 0.4991 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1777 -1.0212 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3485 -2.5544 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 1.1255 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8132 0.4827 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 -0.8145 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 3.4134 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 3.1944 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 -1.9149 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7254 -2.8447 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 2.5454 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 1.8064 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8188 1.0944 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6376 -1.2125 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 1.6835 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 0.3850 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 0.0067 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 1.8477 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0417 0.6268 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 2.3411 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9683 -3.3200 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9713 -2.6675 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 0.0101 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 -1.3475 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 -1.6128 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1008 0.1105 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7068 -0.7764 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 0.9926 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3259 2.0862 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3859 0.7974 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9698 1.2281 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 1.4563 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0043 2.7374 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 -0.9996 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 -0.8732 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 -1.1706 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2006 -2.5986 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4609 1.2564 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0869 2.4261 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 -3.6239 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -3.7895 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -4.9100 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9786 0.5352 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8409 0.3972 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7409 -0.2802 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5007 1.4718 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1034 -3.3157 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1069 -2.5939 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4354 -2.7409 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 36 1 0 0 0 0
2 20 2 0 0 0 0
3 25 1 0 0 0 0
3 76 1 0 0 0 0
4 23 2 0 0 0 0
5 27 2 0 0 0 0
6 35 2 0 0 0 0
7 36 2 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 41 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 23 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
18 25 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 29 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 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 35 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
4.2 InChl
InChI=1S/C33H46O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h16-17,20,22-23,28,37H,10-15H2,1-9H3/t16-,17?,20-,22+,23+,28-,31+,32+,33+/m1/s1
4.3 InChlKey
KXYWXCIDKNDYTK-RRHNHSKDSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)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
