3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
7.6718 -0.5790 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7690 0.7584 -0.6535 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1266 -0.6395 -0.5540 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3885 -0.6274 -0.7811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0620 0.3170 0.2568 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2515 0.3655 -0.4416 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1672 1.6230 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 0.3942 0.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9988 -1.5047 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 1.7026 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 -0.9211 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 -2.0448 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 1.4260 -0.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5648 1.4499 -2.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 -1.0032 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 0.9988 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 -2.0728 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 1.2816 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7132 -1.1508 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 0.8890 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7354 0.9460 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2480 -0.5552 1.2043 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0222 2.6947 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0510 0.5905 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 0.1863 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0431 -1.0275 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5121 -1.2300 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3216 -2.2676 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 -1.0174 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -0.2690 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 -0.1548 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 0.0777 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 1.2100 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5283 2.6513 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 -2.5607 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6832 -1.4360 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 2.3158 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 2.2465 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8508 -0.7206 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 -1.6365 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 -2.6184 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -2.5709 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 1.6893 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 2.4675 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 1.5373 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 0.9083 -2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 0.4916 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 2.0568 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9258 -3.0423 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 2.3313 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0532 1.2660 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4624 0.9556 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0205 -2.2030 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1961 -0.6683 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2525 1.5269 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 1.2761 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 0.0824 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4281 1.7334 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 -1.1520 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 2.4792 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 3.3123 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9135 3.3341 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 1.4452 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 -0.2162 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 -1.5052 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1318 1.0050 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0097 -0.3100 1.5727 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.0159 -1.5765 0.3397 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.6561 -1.9794 2.0334 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7674 -2.6539 -0.3833 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2612 -2.0930 0.3416 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3910 -3.0428 1.3092 H 1 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 65 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 2 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
M ISO 6 67 2 68 2 69 2 70 2 71 2 72 2
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-7,7,7-trideuterio-6-(trideuteriomethyl)hept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1D3,2D3
4.3 InChlKey
AVSXSVCZWQODGV-QSOBUISFSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]
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
