3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
8.3190 0.0447 0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 0.5963 -0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4102 -0.6384 0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5767 0.3774 -0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1428 0.1852 -0.5767 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6385 0.5152 0.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8346 -0.8667 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 1.8537 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 1.6008 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6547 -0.8732 0.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6495 -1.7369 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -0.9921 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 1.5005 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 -2.2178 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 0.4920 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 -2.0375 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 1.3940 0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1779 -1.0685 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 -0.2961 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 1.3124 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9224 0.2532 0.5851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5062 2.8599 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 0.8393 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 0.3708 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3956 -0.1664 0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6231 -1.6670 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5773 0.7012 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 -2.6197 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7275 -1.8810 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4558 2.1649 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 -0.4325 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 0.5677 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 0.7715 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2245 2.2951 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 2.6265 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 2.5185 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 1.4646 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4155 -0.4964 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5168 -2.5085 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6228 -2.2315 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -1.3046 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6405 -1.2593 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 1.9225 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6483 2.2480 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2296 -2.8811 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -2.7265 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 1.4489 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 0.2057 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2552 -0.2551 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8818 -2.8774 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 1.3603 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4936 -1.5541 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 -1.7598 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -1.1571 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4326 -0.5828 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 0.5006 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7849 1.0543 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9505 2.2649 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7731 0.6247 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 2.9763 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 3.2898 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 3.4654 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 0.8319 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6018 -0.6256 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 0.3884 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 -0.1015 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5875 -1.9605 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6633 0.6758 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5136 0.3000 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 -2.4519 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8786 -3.6619 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6009 -2.4922 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9022 -2.9417 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5672 -1.3363 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8112 -1.5953 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3321 2.2601 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3632 2.7081 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6114 2.6572 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 64 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9S,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27-,28+,29-/m1/s1
4.3 InChlKey
JZVFJDZBLUFKCA-LDJJICPCSA-N
4.4 Canonical SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)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
