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
4.6575 -2.4831 -0.6461 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 -2.4143 2.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8366 1.0682 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8268 2.8519 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5558 1.7453 2.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 1.2128 0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1302 0.0303 0.7115 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6944 0.1737 0.8154 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0118 0.5833 -0.5804 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1895 0.1565 -0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2596 1.9156 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 1.2298 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 -0.0392 -0.9098 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7382 -0.1966 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 -0.4941 0.4289 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2915 -1.0657 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 -0.4092 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 1.6989 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0438 0.7071 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0013 2.3476 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 1.2767 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 -1.2822 -0.1002 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8066 -1.2168 1.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1025 1.4280 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -0.5927 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 -0.3998 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -1.7998 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5214 0.3323 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 -2.1618 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5939 1.1859 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -0.2869 -2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 -0.9616 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 1.7990 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 -3.3610 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6009 -2.5779 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0230 -0.8438 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -0.7678 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 2.8806 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 2.2106 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 0.7654 -2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 2.0226 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 -0.6938 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 -1.9857 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 -1.0105 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4922 0.3044 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 -1.3720 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 2.0635 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9673 2.5715 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 2.0790 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3027 3.2676 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 2.6306 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9491 2.1503 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 0.5443 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3058 -1.4022 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3334 -0.4012 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 1.4952 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 1.4233 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 2.3513 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -1.1068 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -0.0001 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 -0.5931 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 -1.3764 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 -1.7256 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -2.6283 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0548 0.2437 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0354 1.1361 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7886 1.2601 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 2.1243 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 -1.0251 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 0.6283 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9984 -0.6838 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7849 -1.1806 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -0.8019 -2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 -2.4526 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9601 -2.3282 2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -4.2354 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -3.1269 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1218 -3.6459 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 -3.4414 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6512 -2.8608 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5741 -1.7790 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3660 1.8477 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 3.5702 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 75 1 0 0 0 0
3 30 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 20 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 25 2 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 42 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 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 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
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 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
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 32 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
29 35 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 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 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
(4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-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/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m0/s1
4.3 InChlKey
RWNHLTKFBKYDOJ-ZDNZHVAWSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@]3(C)CO)O)O)C
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
