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
5.3201 2.4391 1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4688 -2.2945 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -1.6307 -1.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9533 -3.2058 -0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 -0.7260 0.1683 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3016 0.5178 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8612 0.4025 -0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8607 -0.2548 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5629 -0.0573 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4973 -1.2657 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -1.4036 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 0.3858 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 0.0400 0.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1923 0.3842 -0.4252 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4497 1.0591 -1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 1.8199 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6167 -1.4569 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 -0.9156 0.1585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4455 -1.8937 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 -1.2700 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 1.4631 0.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0335 0.9683 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 -0.5328 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 1.9356 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 0.8387 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 1.6642 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3295 -0.8209 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2769 1.7369 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8319 -1.0230 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6469 -0.1866 1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8140 0.4561 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5728 -2.0566 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6791 2.9506 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8873 1.9324 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2650 1.3115 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2392 0.6701 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 -2.2382 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -0.6070 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 -1.7403 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 -2.2039 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 0.4785 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 0.5368 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 2.1135 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 2.5599 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 2.1192 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -1.6700 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 -2.3749 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2177 -1.6449 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 -2.1995 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0614 -2.8047 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5520 -2.2028 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3395 -0.5025 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 1.4754 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 1.4146 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 -0.2189 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 -1.5677 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3511 -0.5499 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 1.3774 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 2.9888 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 1.0421 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0930 0.5427 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 1.7977 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 1.7422 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 2.5478 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7072 -1.6833 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8067 -0.8961 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9233 -0.9279 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5829 -0.9657 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7250 0.0053 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 0.4898 2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 -1.2001 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9114 0.4643 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 0.4310 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3628 2.4818 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 3.0334 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 3.8847 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2752 2.8702 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9790 2.0116 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6581 1.1081 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 2.8521 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 -2.5663 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 -2.3564 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 74 1 0 0 0 0
2 29 1 0 0 0 0
2 81 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
8 12 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 13 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 22 2 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 24 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
19 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 24 1 0 0 0 0
21 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 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 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26-,27+,28+,29+,30-/m0/s1
4.3 InChlKey
PGOYMURMZNDHNS-JZLUYQONSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)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
