3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
1.9822 4.3175 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 -6.1968 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 1.1974 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 1.9533 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0771 0.8019 1.0228 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1749 -0.3688 1.4256 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4663 2.9988 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7024 1.3975 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 1.5077 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 2.8890 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 0.1112 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4495 -0.9301 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -1.4268 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 2.5644 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -2.2704 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 -2.7269 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6503 0.4024 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 -3.2415 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 2.6931 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 -2.9321 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 -4.5246 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -4.0342 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 0.7079 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1774 0.3587 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 -5.0239 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 2.4449 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 0.9725 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 0.6230 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 0.9299 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0537 2.1427 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4342 2.1002 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4393 0.5622 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 0.3932 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4209 -0.0232 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 1.1167 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1344 2.1805 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 0.9506 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 1.6309 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 -0.3374 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 3.6785 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 2.9883 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -1.0575 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9478 -1.6150 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 3.1636 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 1.8369 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 3.2410 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -2.5635 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -3.4497 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 4.9343 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -3.3644 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 -2.2391 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 -5.2304 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 -3.6224 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 -4.5662 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0611 0.7429 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 0.0821 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 1.1966 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 0.5835 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0424 1.8680 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 1.3091 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1709 3.0093 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8331 2.9847 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 2.4639 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7138 1.5937 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1682 -0.4953 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5218 0.5959 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2366 1.0718 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 25 2 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 42 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 18 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
19 26 3 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
24 28 2 0 0 0 0
24 56 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
4.3 InChlKey
VKHAHZOOUSRJNA-GCNJZUOMSA-N
4.4 Canonical SMILES
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O
4.5 lsomeric SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)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
