3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-3.1584 -0.0658 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1686 0.4667 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5874 0.3167 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 -1.0196 1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 0.5277 -0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8569 -0.7568 -0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6001 -0.5822 -0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2358 0.5489 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0849 0.0029 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0744 1.6511 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 -1.8465 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 1.8596 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 0.6838 -0.3006 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1644 -1.4230 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 0.9824 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 -1.8419 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4516 -0.6748 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 1.7717 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 0.8650 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 -1.8927 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 1.0812 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 1.8119 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 -0.7506 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 2.2776 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4599 0.4511 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 -3.2311 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 -0.6022 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2440 -0.6108 3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -0.9891 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6057 -0.3053 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1447 0.2389 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1550 1.4212 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 2.6029 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 -2.8351 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 -1.9024 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 2.2931 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 2.6059 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 -1.4682 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 -2.1726 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 1.1754 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2580 0.2423 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 1.9147 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9255 -2.7624 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 1.5912 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 2.7670 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1337 1.1236 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 0.3682 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 2.0678 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 2.4947 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 2.1752 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 -1.6940 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 2.3379 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 2.9403 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 2.6187 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6676 -3.4969 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2990 -3.2189 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -4.0394 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.4122 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -1.2233 3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1667 -1.0408 3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 19 2 0 0 0 0
3 25 2 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 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
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1
4.3 InChlKey
RQZAXGRLVPAYTJ-GQFGMJRRSA-N
4.4 Canonical SMILES
CC1=CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)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
