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
-6.7077 -1.2775 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 -2.6831 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8559 1.5412 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4501 3.1387 -0.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 1.9102 -1.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 0.8546 0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0249 -0.3016 -0.5534 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5992 -0.1813 -0.7976 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1759 0.3084 0.7031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2798 0.2450 0.5488 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1621 1.2831 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9242 -0.3128 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 1.5222 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 0.2668 0.5478 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4588 -0.4396 -0.4807 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2173 -0.6715 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 -1.6027 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 1.4683 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 0.8553 0.0696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1239 2.1125 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 1.2280 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4232 -0.7950 -0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2649 -0.7204 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -1.9962 -0.6571 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9570 0.7906 -1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -0.8070 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 -1.7423 0.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6452 0.7303 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 -1.7891 0.1873 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4489 1.6472 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3521 -0.0161 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 -0.5333 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 1.9977 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3869 -3.0063 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1219 -3.0245 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9492 -1.1753 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 -0.5515 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 2.1883 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 0.5168 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 1.8084 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 2.3745 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 -0.5300 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 0.0436 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 -1.6512 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4187 -2.3805 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 -1.6547 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6184 1.6767 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 2.4018 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 3.0014 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6482 1.9827 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0344 2.3838 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 2.1352 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 0.4443 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5823 -0.3326 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 -1.1271 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9682 -2.7221 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8917 1.8400 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 0.6427 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 0.6452 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 -0.4780 2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 -1.7163 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 -1.1070 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -1.7428 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 1.5926 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0738 0.7450 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -1.8149 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1409 1.9893 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 2.4212 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 -0.0429 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9806 -0.9760 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0057 0.7535 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2183 -0.5626 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 -0.5035 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2954 -3.0091 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6677 -3.0928 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 -3.9125 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0231 -1.8857 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2114 -2.9399 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8940 -3.9412 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2137 -2.9598 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -3.1256 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1409 1.0820 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3111 3.8904 -1.0558 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 78 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 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 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 15 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 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 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 24 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 24 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
25 57 1 0 0 0 0
25 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 34 1 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 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 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
(1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
JXSVIVRDWWRQRT-UMCOSQRYSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)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]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)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
