3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
4.9307 0.7838 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8226 -1.8357 0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8733 -4.2104 1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3335 -4.0902 -0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 1.2932 0.8743 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2322 1.5490 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1417 0.6991 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7823 0.1626 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5497 0.7443 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3059 0.1250 -0.7346 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0703 2.5272 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.6394 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 -0.4957 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 2.0822 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5353 2.0399 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 0.7873 0.3876 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6594 0.7403 -0.6659 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1636 0.3881 2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 2.1548 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 2.6177 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 -1.3708 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 0.7581 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 -0.5453 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5571 1.9877 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6517 0.9304 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1263 -0.7323 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -0.1958 -0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5152 -2.1176 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0734 -1.2734 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 -0.2428 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1408 2.0432 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 -3.5567 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 -2.4145 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7656 -0.6934 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 1.3761 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 -0.4569 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 -0.1038 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 2.9382 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 3.3392 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -1.0312 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 -1.3963 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -1.4996 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7504 0.0840 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 3.0745 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2099 1.4374 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 2.8409 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 1.7885 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1293 0.2007 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 0.1450 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 -0.5716 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 0.8959 2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 2.9234 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2715 2.5217 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 2.2994 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 3.5595 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 2.8984 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 -1.4700 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -1.8588 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5518 0.4601 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 1.8468 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 0.4306 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 -1.4098 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 -0.4704 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 2.0338 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 1.9916 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 2.9348 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3706 -1.7514 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 -0.0928 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7520 0.3022 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0719 -1.7092 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 -2.2013 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 -0.9918 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2311 -0.7142 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5659 0.0804 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1999 2.1111 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5503 2.9031 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 -3.0428 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2353 -3.0962 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8069 -2.0412 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 -1.4717 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7276 -0.2372 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1388 0.0613 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0051 -2.5228 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 -5.1474 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 29 1 0 0 0 0
2 83 1 0 0 0 0
3 32 1 0 0 0 0
3 84 1 0 0 0 0
4 32 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 18 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 20 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 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 48 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
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 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
20 56 1 0 0 0 0
21 28 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 30 1 0 0 0 0
25 31 2 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 32 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 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
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 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)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-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/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
ZKBGKWZSOPPDSD-INPVNEGFSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(O4)C(C)(C)O)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)O)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
