3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-4.0018 -0.8020 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1460 -3.3083 -2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -4.0632 -0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 1.6252 -0.9911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8846 1.5852 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4698 0.6783 -0.4574 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3889 0.0833 0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6977 0.9891 -1.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7652 -0.1624 0.8572 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1822 2.9347 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -0.7668 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 -0.8837 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 2.4647 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 2.5077 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 0.8575 0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0178 0.6114 -0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0539 1.2788 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 2.3119 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 2.1394 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2529 -1.6025 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -0.1169 2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 1.3115 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 0.8195 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 0.8823 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 0.3014 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4071 -1.0118 0.9935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3971 -1.7886 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3215 1.7635 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 -0.0106 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3672 -2.1465 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9067 -3.1628 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8362 -2.5293 2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7887 -2.7904 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 0.9618 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6028 -0.1444 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6160 0.4392 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 3.6827 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.4072 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -1.1544 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 -1.4269 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 -0.7074 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -1.9247 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7488 3.5201 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 2.2098 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 3.1128 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 2.7030 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 0.6612 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 0.3163 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 2.0486 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7983 1.2364 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 2.9539 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 2.7203 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 1.5091 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 3.1446 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 2.2642 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2034 -1.8263 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -2.3536 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8406 -0.7534 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 0.8790 2.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -0.5035 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 1.5342 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 2.2606 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1311 0.5188 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 0.3419 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3032 1.9465 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 0.4351 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0608 0.3881 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 -1.2540 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 -1.7390 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 -1.1017 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4306 2.7972 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 1.7127 2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2317 1.5341 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0994 -0.0269 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 -0.6813 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 -2.7646 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4853 -3.4113 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 -1.7137 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4901 -3.6156 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4690 -2.5348 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4651 -4.2099 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 31 1 0 0 0 0
2 81 1 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 47 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 27 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 25 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 28 1 0 0 0 0
23 29 2 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 30 1 0 0 0 0
26 68 1 0 0 0 0
27 31 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
4.2 InChl
InChI=1S/C30H48O3/c1-19(2)21-11-17-29(7)25(27(21,5)15-14-26(31)32)10-9-22-23(12-16-28(22,29)6)30(8)18-13-24(33-30)20(3)4/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)/t21-,22+,23-,24-,25+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
ROONGBAFVTVDKQ-RQKFYXNXSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(O4)C(=C)C)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@H](O4)C(=C)C)C)C)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
