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
-3.1591 0.0596 -1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1510 -0.4419 1.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 -0.3176 -1.3941 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 1.0129 -1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 -0.5280 0.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8582 0.7563 0.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5989 0.5838 0.8784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2351 -0.5494 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0856 -0.0050 0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0745 -1.6536 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 1.8475 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -1.8603 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 -0.6826 0.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1659 1.4224 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 -0.9783 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 1.8437 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 0.6756 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 -1.7727 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2471 -0.8665 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 1.8942 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -1.0756 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 -1.8118 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6677 0.7508 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 -2.2768 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4589 -0.4514 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 3.2328 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 0.5942 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 0.5978 -3.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 0.9855 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 0.3097 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1433 -0.2425 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 -1.4271 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5900 -2.6055 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4971 2.8349 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 1.9066 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 -2.2906 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -2.6085 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 1.4726 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5911 2.1699 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2587 -0.2365 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7867 -1.1696 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3359 -1.9104 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 2.7647 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 -1.5954 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0003 -2.7675 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 -2.0618 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 -0.3609 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -1.1168 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2163 -2.4964 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 -2.1726 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 1.6940 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7106 -2.9376 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -2.3377 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2903 -2.6211 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 3.4962 -0.6998 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7576 4.0417 0.7072 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2963 3.2226 0.9468 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4018 1.2081 -3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1671 1.0279 -3.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -0.4266 -3.6185 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
M ISO 3 55 2 56 2 57 2
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-6-(trideuteriomethyl)-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/i1D3
4.3 InChlKey
RQZAXGRLVPAYTJ-CPPTVPENSA-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
[2H]C([2H])([2H])C1=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
