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
5.9829 3.2973 1.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1887 2.8072 -1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0106 -1.9366 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4995 -1.6572 -1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 0.7288 0.2074 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3263 -0.7953 0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1844 0.7347 0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1309 0.0234 -0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1568 -1.0613 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 -1.4094 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 1.5353 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 -0.5229 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 -0.5754 -0.6684 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4997 1.0186 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9044 1.9957 0.5710 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2264 1.3069 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -1.3866 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 -1.4417 0.5378 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6104 -2.2093 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -2.5686 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 0.5812 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 -1.4165 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3908 1.7453 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7886 3.0857 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4088 -2.0425 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7231 1.4536 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2008 1.2528 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4506 -1.6078 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6823 -2.9152 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7064 2.5675 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6468 1.0535 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3448 -0.0963 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7974 -0.2527 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5940 -1.2919 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 0.5595 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 0.6100 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 -2.4571 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 -1.3785 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 1.5414 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 2.5872 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 -1.0709 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -0.3007 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 1.8983 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 0.5757 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4756 2.3886 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 1.0649 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 2.4007 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8635 0.9361 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4159 -2.4542 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -0.9065 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -1.3234 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0570 -0.8021 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9060 -2.9752 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -3.4688 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -2.8713 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1718 1.1865 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 0.1780 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 -0.8786 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 -2.3661 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 -1.6068 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 2.6910 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 1.0569 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 3.9159 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 2.7149 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 3.5161 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8016 1.9627 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1129 0.9076 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1817 2.0055 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 0.3519 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7400 -0.5673 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 -1.7157 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3601 -2.2138 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 -3.3227 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 -3.3154 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1708 1.9498 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 4.0245 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2463 0.6980 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9189 -0.9638 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3522 -0.6258 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5065 -2.7251 0.2688 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 11 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 19 2 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 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 21 1 0 0 0 0
13 22 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 23 1 0 0 0 0
15 24 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 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 52 1 0 0 0 0
19 20 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 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 27 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,6S)-6-[(3S,3aS,5aR,6S,7S,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-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/h10,12,20,22-24H,1,8-9,11,13-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22-,23-,24-,28-,29-,30+/m0/s1
4.3 InChlKey
VGVAABHRCNAZRM-UKFNWJJFSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C)C
4.5 lsomeric SMILES
C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[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
