3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-0.1546 1.8889 -2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 -1.4430 -0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 -0.1507 -2.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 2.3427 1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 0.7006 2.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 1.0796 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8394 0.9653 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2366 -0.3510 0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5840 -0.2833 0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8361 -0.4249 0.8616 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0627 -0.3406 -0.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5825 0.3573 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8058 0.9505 0.0364 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5869 1.8113 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -1.4295 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8379 -1.5806 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 2.2694 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 1.8029 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 2.1318 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1596 0.2348 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 -1.4232 0.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3515 -1.8967 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 1.9432 1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2394 0.6092 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 0.1189 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -0.8586 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7558 0.8102 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 -1.2709 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8699 -2.0375 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 1.2906 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7031 0.7947 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 1.0472 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8429 -2.7785 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 -3.8962 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0146 -2.9839 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -0.6127 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -0.2185 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0922 -0.4540 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 -0.1376 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 2.8527 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 1.2795 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0764 -2.4219 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 -1.2127 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -2.0593 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 -2.2953 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2528 3.1140 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 2.5916 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5946 2.3496 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2289 2.3692 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 3.0714 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 1.9972 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 -1.5048 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -2.3754 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -2.4762 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 1.5319 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 2.9792 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 2.0246 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 0.6708 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0177 1.2412 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 1.1930 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0288 -0.3407 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 -0.0950 2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9595 -0.9027 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0112 -1.4022 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -1.7484 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2687 -1.7387 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 -3.1016 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 0.5763 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5974 1.8817 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 0.3480 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9446 1.0779 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7115 0.6240 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5180 2.0867 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 1.8105 -3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 -2.3963 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 -3.6737 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3204 -4.0593 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 -4.8384 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 2.5772 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9073 -3.9747 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 -2.1815 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 74 1 0 0 0 0
2 28 1 0 0 0 0
2 75 1 0 0 0 0
3 27 2 0 0 0 0
4 30 1 0 0 0 0
4 79 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 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 22 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 28 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 26 1 0 0 0 0
21 33 1 0 0 0 0
21 52 1 0 0 0 0
22 29 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aS,5bR,7aR,9S,11aR,11bS,13aR,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17(2)18-9-14-29(24(32)33)15-16-30(25(34)35)19(23(18)29)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20-,21-,22-,23+,27-,28+,29-,30+/m0/s1
4.3 InChlKey
JWDDEDFQFOCWRN-UWAMLAIMSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C(=O)O)C)(C)C)O)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
