3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-0.5981 -2.4155 0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 3.3986 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3485 -1.2641 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0075 -2.8007 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 3.0890 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 -0.6514 2.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6356 -0.7731 -1.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6454 1.2343 -0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2207 -0.0173 0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6697 1.0886 -0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1405 -0.8074 0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6681 0.4816 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0076 0.4386 -0.2347 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1332 0.7953 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 -0.4693 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 0.2842 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 -1.3506 -0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5858 1.9885 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 2.2980 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -2.0037 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 1.6894 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 -1.6317 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.1822 0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9548 -0.9880 -1.0100 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0048 -0.1122 1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0879 1.9496 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1662 -2.2220 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 1.2206 -1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 -1.1743 1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1776 0.2659 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2296 1.4925 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0609 0.7050 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 -1.5354 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2271 0.0874 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6186 0.4463 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0908 -0.5293 -0.0238 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5896 -1.8329 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2134 0.1026 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6766 -0.2948 -2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 0.3811 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7818 0.5841 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 -1.3563 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 2.5842 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8544 2.2349 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 -2.9478 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3679 -1.8580 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 2.5695 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 1.6172 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -0.3539 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7680 -0.8057 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0446 -0.2448 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 -0.9666 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 0.7835 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4651 -2.5492 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4382 -3.0588 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 0.3418 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 2.0825 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4797 1.3937 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -1.9971 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -0.3390 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -1.5190 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0324 -0.6845 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7655 1.0616 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2630 0.4223 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1279 2.4205 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7842 1.6530 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3041 1.3336 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 0.9088 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 1.6667 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -1.6763 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2188 -1.6807 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 -2.3525 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -3.2212 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5481 -2.0413 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5748 1.4789 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2998 0.4593 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2725 -0.7387 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8137 -2.3032 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8776 -2.5583 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4676 -1.6611 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5722 -0.0640 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3372 0.5865 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9186 -1.0856 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 73 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 74 1 0 0 0 0
4 22 2 0 0 0 0
5 26 2 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 38 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 27 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 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 34 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 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)-3,12-dihydroxy-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/C31H44O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18,20-21,26,34,37H,9-14H2,1-8H3/t15-,16?,18-,20+,21+,26-,29+,30+,31+/m1/s1
4.3 InChlKey
AZCYOYBNOUOOJJ-RKJACJFUSA-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)O)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)O)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
