3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 81 0 1 0 0 0 0 0999 V2000
-2.8919 -1.3857 2.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 1.7284 -2.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9696 2.7156 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 3.2761 2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6630 3.4821 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 -0.1446 -0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0924 -0.9173 0.8915 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1313 -0.0786 0.4994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8631 -2.0914 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2867 -1.4913 1.1151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0721 1.2092 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -1.1986 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3118 0.3052 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1291 -0.0805 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -0.9101 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -0.1451 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -0.2492 -0.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4071 1.0240 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 -1.3341 0.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1111 -2.3738 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -2.6387 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6586 0.2436 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3946 1.0806 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -0.6474 -2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 1.7068 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 -1.6549 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8522 0.6184 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3941 1.5859 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8893 -2.7731 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7894 -0.9802 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1370 0.5723 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1806 2.8643 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2421 -0.1455 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4988 -0.1469 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2951 -1.0255 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 0.6610 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 -2.8926 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -2.5313 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9132 -2.1464 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 1.9082 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5012 1.6904 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 -0.3868 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 -1.8379 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -0.2976 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 -1.1851 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 0.7799 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 -0.7670 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 0.1211 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 1.8440 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 -0.9879 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6101 -3.1795 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -3.3003 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -3.1982 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8296 -0.7685 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 0.9125 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4226 0.9706 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 1.8509 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -2.2820 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 -0.6526 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 -1.6248 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 0.0765 -2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 1.6400 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8608 -0.0428 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 1.8078 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 0.8877 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7342 -3.7443 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 -2.6986 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9071 -2.7924 -1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 2.6353 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6921 -0.1870 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7980 -1.2255 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1599 1.2076 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 4.1142 2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4004 0.4890 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7295 -1.1614 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3431 0.2272 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7396 -0.6191 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3287 -1.1332 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9167 -2.0250 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 58 1 0 0 0 0
2 25 1 0 0 0 0
2 69 1 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 73 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 21 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 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 31 1 0 0 0 0
27 62 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 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 2 0 0 0 0
31 72 1 0 0 0 0
33 34 1 0 0 0 0
33 35 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 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C30H44O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,12-13,20-21,24,26,31H,3,8,10-11,14-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20?,21-,24+,26-,28-,29+,30-/m0/s1
4.3 InChlKey
NXAZWYWJZDFISF-RWENVMIDSA-N
4.4 Canonical SMILES
CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
4.5 lsomeric SMILES
CC(=CCCC([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=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
