3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 84 0 1 0 0 0 0 0999 V2000
-3.0603 -0.9892 2.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 1.3467 -2.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 2.6409 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 3.1546 1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 3.0077 -0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 -0.2681 -0.2008 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0961 -0.8970 0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2925 -0.0338 0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0906 -1.9610 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 -1.3230 1.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2056 0.9950 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -1.3236 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 0.2564 -0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9417 -0.3660 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 -1.2336 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 0.0662 2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 -0.6674 -0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2580 0.7053 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0959 -1.6304 0.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8523 -2.4799 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2415 -2.8681 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 0.3728 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 0.6317 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 -1.2970 -2.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 1.5425 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -2.0758 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 0.6554 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 1.3021 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6084 -1.2014 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 -3.1907 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2718 0.7899 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 2.5744 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4116 0.0868 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5296 -0.9721 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6473 0.2712 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 4.3784 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2086 0.8228 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 -2.2476 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0345 -2.8733 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -2.0391 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 1.8222 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 1.3485 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 -0.5570 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -2.1098 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 -0.7286 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -1.6136 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 0.9325 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -0.4610 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7036 0.4506 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7306 1.4077 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1687 -1.1426 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 -3.1687 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1378 -3.5650 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 -3.4269 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 1.1691 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 -0.5570 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 1.3326 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2306 0.4438 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 -1.8120 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 -1.4600 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -2.2538 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 -0.6381 -3.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8586 1.5979 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 -0.1343 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3360 1.5801 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 0.6963 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4868 -0.9231 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5604 -1.7439 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7416 -0.3007 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 2.1802 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7012 -3.4838 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9087 -3.8357 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2478 1.5577 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1868 -1.9372 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5747 -1.0881 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9784 -0.7303 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4894 0.5844 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9110 -0.6652 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5019 1.0344 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 4.7343 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 5.1345 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9529 4.2075 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 59 1 0 0 0 0
2 25 1 0 0 0 0
2 70 1 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 36 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 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 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 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 43 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 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 50 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 28 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 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 63 1 0 0 0 0
27 64 1 0 0 0 0
28 32 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 2 0 0 0 0
31 73 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
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-2-hydroxy-6-(3-methoxy-3-oxopropyl)-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/C31H46O5/c1-19(2)10-9-11-21(28(34)35)27-25(32)18-31(7)24-13-12-22(20(3)4)29(5,16-15-26(33)36-8)23(24)14-17-30(27,31)6/h10,13-14,21-22,25,27,32H,3,9,11-12,15-18H2,1-2,4-8H3,(H,34,35)/t21-,22+,25-,27+,29+,30-,31+/m1/s1
4.3 InChlKey
KBQBNLHZTLWXML-SMFZDKLCSA-N
4.4 Canonical SMILES
CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)OC)C(=C)C)C)C)O)C(=O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)OC)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
