3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
8.1879 0.8103 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2953 -3.1224 -0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 2.9153 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -3.0153 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 1.5627 -1.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2830 -1.9975 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6291 -0.3549 -1.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5263 0.3372 0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3119 -0.8406 0.6374 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8542 0.7680 -0.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6469 -0.5675 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9804 -0.0191 0.4386 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7600 -0.6710 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 0.5489 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 -0.5496 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 1.6398 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 -1.5201 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 1.8780 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 -1.9749 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9289 -1.7350 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7916 0.6467 0.5680 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4903 1.7812 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 0.7838 -0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4255 0.4296 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 -1.8965 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0813 1.9644 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3183 -0.9524 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 1.1973 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6318 -0.5227 -1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8311 -1.8418 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4808 0.3188 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 2.2752 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6210 1.0942 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8677 1.2960 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5277 -0.0420 0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7672 0.1565 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -0.7808 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5382 -0.7420 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0920 0.1089 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 2.5155 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 1.7247 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -2.0553 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 -1.7168 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 2.8699 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 1.7188 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7869 -1.6103 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -2.6755 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6871 0.4443 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 0.6523 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 -0.4515 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9596 1.3038 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 0.5277 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5075 2.7417 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2924 2.3074 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -0.0845 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -1.8355 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -1.0770 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 0.4166 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1589 2.0788 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 1.4843 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6992 -0.7536 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4949 0.4533 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0895 -1.2652 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 -2.7358 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9258 -1.8159 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5283 -1.9837 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 0.4371 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 -0.7381 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 2.7447 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 2.8390 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 2.4545 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6596 0.0991 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5572 1.9361 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5860 1.8426 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8209 -0.6622 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5164 0.7734 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2356 -0.8066 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5051 0.6441 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5180 -2.4730 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 72 1 0 0 0 0
2 19 2 0 0 0 0
3 22 2 0 0 0 0
4 25 2 0 0 0 0
5 33 2 0 0 0 0
6 37 1 0 0 0 0
6 79 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 26 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
31 68 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 34 1 0 0 0 0
34 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(3S,10S,13R,14R,17R)-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-oxoheptanoic acid
4.2 InChl
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21-22,34H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,21?,22+,28+,29-,30+/m1/s1
4.3 InChlKey
RDMQPKIDHAFXKA-AQJFDGEUSA-N
4.4 Canonical SMILES
CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)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
