3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
6.3279 1.8042 2.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3614 -1.6137 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 0.7231 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9665 1.0818 -1.0785 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4505 0.9224 0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 -1.5102 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2206 -1.3217 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2500 -0.6758 -0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6271 0.1811 -0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9390 0.4083 -1.1295 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1303 0.8057 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 -0.5100 -0.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4722 1.1099 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 -1.1333 0.7383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3136 -2.9080 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.2114 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6475 -1.9820 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 -2.6479 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 1.8684 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 -0.0498 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -1.0096 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 1.4252 0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9562 2.3341 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 -0.8257 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3840 1.6274 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 0.4952 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9049 0.6031 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9324 0.9043 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2957 1.1909 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3179 0.9142 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 -1.1688 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0739 -1.6057 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 0.4250 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 0.1321 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 1.0900 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 1.4442 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9056 -0.4477 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 1.0502 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 2.1522 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 -0.6669 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 -3.5150 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 -3.4474 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 -2.0231 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -3.2679 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4388 -2.5987 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -2.3359 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 -3.2801 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -2.9261 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 2.5459 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 1.9603 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8816 -0.2011 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 -0.6870 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9111 -2.0457 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 -0.8584 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 -0.3638 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1317 2.3825 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 3.3654 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1812 1.0136 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7205 2.6675 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3079 1.3781 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4115 0.5274 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 1.3388 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9987 1.1978 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8903 0.3195 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7408 1.4752 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 63 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 29 2 0 0 0 0
5 30 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 20 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 18 1 0 0 0 0
14 24 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 2 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
4.2 InChl
InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
4.3 InChlKey
HARRKNSQXBRBGZ-GVKWWOCJSA-N
4.4 Canonical SMILES
CC1(CCC2C(C1)CCC3C2CCC4(C3CCC4C(=O)CN5C=C(C=N5)C#N)C)O
4.5 lsomeric SMILES
C[C@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=C(C=N5)C#N)C)O
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
