3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-5.7564 -2.6948 -0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 1.1533 -0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0529 0.4212 1.0086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4717 0.5653 0.9681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0096 0.0220 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2346 0.8535 0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3002 0.5070 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5793 0.1848 -0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8027 0.8891 2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2291 0.5789 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 1.0489 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -0.1926 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 1.6638 -0.4768 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4984 2.6785 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -0.2362 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0850 -0.7287 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -0.4110 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 1.6522 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 -0.4634 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 -0.8815 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 1.2798 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1846 -1.3616 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1732 1.4836 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1217 -0.1939 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 -0.5271 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9387 -1.9906 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8840 -2.3723 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0358 -2.9282 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -0.6573 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 1.6230 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -1.0605 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4021 -0.2142 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6078 -0.5459 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7184 0.9866 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 0.1660 3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 1.8456 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 1.6197 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 0.0185 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6311 2.0385 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9068 0.3033 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 0.3685 3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -1.1737 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 2.7317 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 3.1932 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 3.1465 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 2.9166 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -1.7301 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 -0.3433 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 -0.7305 2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5411 2.3438 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6452 1.9668 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0573 1.8059 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 -0.9050 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2614 0.5081 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0675 0.0714 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8482 -1.6051 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 1.9032 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8668 1.5443 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2780 -1.3835 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 0.4426 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 1.7955 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3969 2.1267 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 -0.8228 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 -0.4365 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1758 -2.9754 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5823 -0.3056 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2508 0.1312 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9699 -2.1118 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4432 -1.6543 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3363 -3.3588 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8594 -2.4260 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0069 -2.6369 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4205 -3.9531 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0098 -2.9513 0.4676 H 0 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 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-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/C27H46O/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
HVYWMOMLDIMFJA-VEIPTCAHSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)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
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
