3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-7.0055 1.2312 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7541 1.4676 -1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6853 1.3942 1.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 -2.9807 0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3765 -1.5581 2.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6332 -1.0003 -0.1205 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3727 0.3028 0.3721 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9490 0.2059 0.6365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8545 -0.5745 -0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5860 -0.4422 -0.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4734 -1.6939 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5889 0.3204 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 -1.8277 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 0.4479 0.3373 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1520 -0.3750 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5761 0.9808 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -1.8507 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5072 1.6626 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 -0.8746 -0.0592 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1764 -1.5971 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4816 -2.0241 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 1.1126 -0.5882 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9079 0.9718 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 1.6956 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2757 -0.5724 1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0262 1.8231 0.6471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7475 0.2351 -2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3463 -0.6384 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2362 1.8691 0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8944 -1.3222 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -0.8067 -2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9431 0.5240 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 -1.8129 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9713 2.9952 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 2.7114 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 1.0032 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2432 0.1911 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 -2.6884 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 -1.1319 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 -2.2898 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1295 -2.5280 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 0.6403 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 0.5105 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 2.0264 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2746 -2.3714 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 -2.5654 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 2.2931 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1923 2.0742 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6605 -2.5604 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 -1.0204 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 -2.2157 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 -3.0075 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 -1.7043 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2247 1.6686 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 1.5620 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -1.6482 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -0.4147 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 -0.2694 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2615 2.8913 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 0.5603 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 -0.3614 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 1.1421 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4571 -0.4194 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9672 -1.5256 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 2.4049 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9654 -1.3626 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 -2.3472 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8189 -1.0274 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4404 -1.8770 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6589 -0.6146 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0371 -0.2590 -2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 0.3008 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0173 0.5953 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 3.8486 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 2.9388 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 3.2274 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3375 0.9277 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 2.2008 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6460 3.6848 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0834 2.9017 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 2.3010 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3354 1.9195 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4834 -3.6013 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 77 1 0 0 0 0
2 24 1 0 0 0 0
2 81 1 0 0 0 0
3 26 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 23 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 23 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 26 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 29 1 0 0 0 0
24 34 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
OXVUXGFZHDKYLS-VCFAZYFWSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
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
