3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 82 0 1 0 0 0 0 0999 V2000
-5.8417 -3.5378 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0531 -3.2674 -0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7974 0.7815 -1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9578 1.6647 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1555 0.8214 0.9322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5550 -0.1753 -0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5074 1.2849 0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9571 -0.3055 0.5969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9255 1.9043 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 1.1320 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 -1.4580 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 0.0861 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 0.4006 -0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3381 2.1512 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 0.2192 2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0726 -0.8790 -0.2697 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7103 0.3654 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 -1.1383 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 1.3398 0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6651 2.5739 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6162 -0.8766 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -0.9631 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 1.0617 -2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 -2.2722 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8513 1.7997 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 -1.6571 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 -1.0920 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8918 3.0962 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9621 1.0914 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6187 -2.8840 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9080 -1.1993 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9570 -0.3569 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2376 -0.5130 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 0.8017 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 1.9285 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -0.9542 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 2.6111 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 2.4977 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 1.1039 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 1.6524 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0362 -2.1184 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2127 -2.0390 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 1.6126 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 3.0455 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 1.0060 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -0.5114 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -0.2742 2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2320 -0.2319 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 1.2691 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -0.3671 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 0.6153 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 -1.9771 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 0.8080 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2028 3.1825 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 3.2242 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6017 -0.6372 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1703 -1.5191 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -1.8025 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5736 -0.0614 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5848 1.1842 -2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1206 2.0364 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 0.4316 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2550 -2.8870 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 -2.8192 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9771 -2.2338 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -2.0127 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2469 -1.0801 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 -2.0087 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 -0.2737 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7361 3.9479 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1660 3.1518 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8748 3.2464 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9323 1.4400 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9544 0.1693 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9833 -2.0665 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3926 -4.3392 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1973 -1.3687 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4325 0.3831 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0793 -0.6666 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7263 1.5378 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 76 1 0 0 0 0
2 30 2 0 0 0 0
3 34 1 0 0 0 0
3 80 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 16 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
10 40 1 0 0 0 0
11 18 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 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
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 27 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 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 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 31 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
31 32 2 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,6R)-6-[(3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23?,25-,28+,29-,30+/m1/s1
4.3 InChlKey
JGNPDWQZTUZFHK-LYNKRMMFSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(/C)\C(=O)O)C1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)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
