3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-4.9997 0.2503 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1915 -1.7168 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0690 -0.6497 0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8086 -0.4809 1.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 0.2451 0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 0.4302 -0.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6099 -0.6115 -0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3209 0.0164 -1.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4144 0.7443 -0.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7965 -0.4838 0.2160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8648 1.1123 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 -1.4043 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5175 1.7339 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 -1.4204 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 1.4037 -0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5956 -1.0269 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 1.5355 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 -0.4147 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5664 0.2977 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 2.2534 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5998 -1.2921 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 2.5083 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 1.4048 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 -0.0917 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 0.5051 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1316 -0.4950 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4403 -1.9493 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3162 0.4077 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 -0.9265 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0082 -1.8851 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 -1.3167 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 0.7557 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -0.0220 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 0.3643 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 1.8586 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -2.4210 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 -0.9255 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6844 2.6235 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 2.0839 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6356 -1.0734 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1505 -2.4512 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 2.0876 -1.4445 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0945 -1.4643 -2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 -1.8500 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1517 2.0904 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 1.1122 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 0.2979 -3.2044 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5697 -1.2058 -2.7879 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8676 2.9362 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 2.8970 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 2.4200 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 3.5322 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0626 2.4559 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 2.0523 1.9689 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7025 0.7812 1.9552 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2879 -0.9008 -1.2155 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2986 -2.5321 3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1709 1.0501 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2139 -0.1968 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4536 1.0086 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4399 -2.8164 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1231 -1.4342 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0019 -2.1106 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 5 1 0 0 0 0
3 29 1 0 0 0 0
4 29 2 0 0 0 0
5 25 2 3 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 27 3 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
26 28 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 30 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
M ISO 6 42 2 47 2 48 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,13S,14S,17R)-3-acetyloxyimino-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C25H33NO4/c1-5-24-13-11-21-20-10-8-19(26-30-17(4)28)15-18(20)7-9-22(21)23(24)12-14-25(24,6-2)29-16(3)27/h2,15,20-23H,5,7-14H2,1,3-4H3/t20-,21+,22+,23-,24-,25-/m0/s1/i7D2,8D2,15D,20D
4.3 InChlKey
JWLHCJCKDYVRNJ-SPCVQPNWSA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NOC(=O)C)CCC34
4.5 lsomeric SMILES
[2H]C1=C2[C@](CC(C1=NOC(=O)C)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3CC2([2H])[2H])CC[C@]4(C#C)OC(=O)C)CC)[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
