3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-5.2198 -1.5920 2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 3.1063 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4825 1.4037 -2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3438 1.7821 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 -0.2759 -1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 -3.2634 -1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 0.9562 0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8928 0.9496 0.7321 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1436 -0.5193 0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8371 -0.0564 -0.0453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6730 -0.6980 -0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2785 -0.0101 0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5155 0.3104 0.4705 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8651 1.4083 0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5597 1.9001 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -1.5048 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 2.3729 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 -1.4696 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 1.7591 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 2.3924 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 -0.8941 -0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0661 0.1227 0.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1332 -2.1426 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 1.5009 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 0.5223 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2954 1.1834 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 -0.1744 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -0.5374 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -1.3448 0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6462 -2.3704 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 1.9429 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -2.3116 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8024 1.0600 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 0.4866 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 -3.3793 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 -2.6160 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 -0.8241 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 0.2517 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -0.2651 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 0.0651 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 2.9460 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 1.7139 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1093 -1.3049 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 -2.5333 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5285 2.8336 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 3.0396 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -1.9290 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 -2.0999 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 2.4469 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 2.1139 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 3.4164 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 2.1489 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 -0.8775 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 -2.3744 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 -2.8815 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 0.8651 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 1.6202 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 2.5032 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3321 -0.4689 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 1.2311 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 0.4940 2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 1.1001 1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0140 1.9624 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2868 -0.0101 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 -0.7278 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 0.5005 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 -1.0456 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 -0.9731 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5128 -1.5119 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8509 -3.3757 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9764 -2.3862 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8732 0.8225 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7344 2.1201 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4102 0.9565 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5143 -2.4992 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -3.3035 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 -4.3819 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 3.4676 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -3.6486 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -1.8561 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6874 2.0370 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 -3.9706 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 75 1 0 0 0 0
2 31 1 0 0 0 0
2 78 1 0 0 0 0
3 31 2 0 0 0 0
4 34 1 0 0 0 0
4 81 1 0 0 0 0
5 34 2 0 0 0 0
6 35 1 0 0 0 0
6 82 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
21 32 1 0 0 0 0
21 53 1 0 0 0 0
22 29 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 30 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bS)-9-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O6/c1-17(16-31)18-8-13-30(25(35)36)15-14-27(3)19(23(18)30)6-7-20-26(2)11-10-22(32)29(5,24(33)34)21(26)9-12-28(20,27)4/h18-23,31-32H,1,6-16H2,2-5H3,(H,33,34)(H,35,36)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
YOTJBGVSVFKNEU-LMSCMDSGSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C(=C)CO)C(=O)O
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
