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
-6.0592 0.5987 1.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 -1.8914 0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4291 -0.6406 -0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1356 -0.7383 -0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4498 0.1283 -0.7252 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6336 -2.7009 0.0518 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8913 0.0961 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8886 -2.7148 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 -1.8727 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 1.2366 0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8774 -1.1455 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 -2.4915 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 -0.7243 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 2.1532 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -1.5033 2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 1.3912 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 -2.2635 0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7444 2.0742 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 0.7462 -2.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 0.1069 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9999 1.2072 0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9800 -3.4370 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 -0.9898 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 0.2131 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 1.4376 -0.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4479 1.9894 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9832 2.5374 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 3.2504 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 0.9171 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 3.0299 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 0.0635 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 -1.2266 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4858 -3.7631 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9459 -3.4939 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 -3.2499 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 -2.5568 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 -1.4737 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3866 0.7356 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5566 -0.4244 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 -1.2740 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5149 -2.5974 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 -3.2752 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -1.2694 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 -1.4797 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 2.7446 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 2.8697 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -1.0401 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7552 -2.3860 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 -0.7730 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 1.9393 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 -2.0678 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8043 2.6999 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7093 2.7553 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 1.2775 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 1.4552 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 -0.0394 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1855 0.5474 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8709 -0.5677 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8875 1.8418 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1142 -3.7653 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9649 -3.1478 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 -4.2934 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6856 -1.0686 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8858 0.0887 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 0.3207 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 1.1647 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 2.2524 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 3.3863 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 2.1460 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2658 4.1076 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9232 3.5305 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 3.0917 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5089 1.3204 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 0.0618 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6530 0.5513 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 2.2370 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 3.8060 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 3.4789 1.6137 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
(3R,5S,9S,10S,13S,14R,17S)-17-[(E,2S,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-/m0/s1
4.3 InChlKey
JZVFJDZBLUFKCA-QUEPUEFYSA-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
