3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
5.8891 0.3386 -2.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1462 0.9582 -0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -0.6656 -0.0562 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2599 -0.6553 0.5087 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0098 0.6354 0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9602 0.6776 0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5575 0.6750 0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5392 0.7839 0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1321 -0.6282 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1959 -0.5261 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2818 1.9244 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 -1.9471 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 1.9277 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 -1.8732 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -1.8822 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -1.7958 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 1.6907 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 -0.5338 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6416 -0.3908 1.0219 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0469 1.9927 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 -0.7004 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2646 -0.7640 2.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 1.1225 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 0.9660 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 1.0747 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3408 0.8931 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3901 1.7841 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4109 -1.1275 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -1.4192 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4818 -0.7696 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 0.2630 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 -2.0288 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 0.5979 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 0.6760 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 -0.6957 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8954 -0.5539 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 2.0786 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7745 2.7934 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 -2.8319 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -2.1359 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2267 2.0146 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 2.8410 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6836 -2.8027 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -1.9755 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0260 -2.7741 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -1.9271 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0354 -2.6864 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 -1.8612 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8119 1.7506 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3008 2.7059 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 -0.9536 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 2.2427 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 2.8933 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1507 0.1854 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -0.7875 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 -1.5748 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 -0.8393 2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7669 -1.6719 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 0.0826 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 1.7414 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0275 1.2555 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 0.0606 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 1.5993 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 1.5231 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 0.1861 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 1.4912 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 1.8168 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5678 1.3738 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3025 0.8457 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8572 2.7598 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 1.3470 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 -2.1837 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5049 -1.0713 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 -0.5936 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8958 -2.4520 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8753 -1.0362 -2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3383 -1.4513 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 -2.8562 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1780 -2.2833 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 1.0175 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 80 1 0 0 0 0
2 31 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 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
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 51 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 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
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 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 68 1 0 0 0 0
26 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
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C30H48O2/c1-19(25(31)32)20-11-16-27(4)21(20)12-17-29(6)23(27)9-10-24-28(5)15-8-14-26(2,3)22(28)13-18-30(24,29)7/h20-24H,1,8-18H2,2-7H3,(H,31,32)/t20-,21+,22+,23-,24-,27+,28+,29-,30-/m1/s1
4.3 InChlKey
PLYPOWMGAUAXPG-WQPOQZFBSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(=C)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
