3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
4.2343 1.8436 1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8597 -2.2692 -1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 0.9380 0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3188 1.6949 -0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6443 1.2077 0.1636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8163 -0.3085 -0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0284 1.7022 -0.6197 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7609 -0.5374 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 3.1634 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 -0.9018 0.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5626 -1.1348 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 3.1814 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 2.0018 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 1.4768 -0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0761 1.0520 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 0.0122 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1638 1.5055 0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3719 -2.3127 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -1.0487 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 0.0016 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 2.3542 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 -2.8608 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 -0.4427 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 -1.8912 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4134 -0.1812 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8558 -1.6502 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3756 -1.9014 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7234 -3.3872 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 -1.3074 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3767 1.5097 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6247 1.3552 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 -0.3729 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 1.4215 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -1.1588 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 -0.6416 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 3.5357 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 3.8019 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 -2.1511 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5092 -1.2381 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8160 3.7132 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0810 3.7153 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 1.9265 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 3.0625 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 1.7903 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 2.0817 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1988 0.6988 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 0.4501 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 2.0544 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -3.0346 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -2.2670 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4974 -1.8621 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 -0.1401 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 -1.2755 2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 -0.5671 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 -0.4368 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1132 3.4032 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4233 2.3666 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 2.0217 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 -3.8039 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -3.0565 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3039 0.2306 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 2.8099 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7706 0.2917 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9077 0.3103 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 -2.1138 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3978 -2.1749 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8204 -1.3945 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3089 -3.8221 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8083 -3.5347 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 -3.9443 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9095 -0.2162 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0542 -1.5494 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5004 -1.6996 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 62 1 0 0 0 0
2 24 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20-,21+,22-,23-,25+,26+,27+/m0/s1
4.3 InChlKey
VUCDSTCRVYGRSG-OIGQCZOKSA-N
4.4 Canonical SMILES
C[C@@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C
4.5 lsomeric SMILES
-
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
