3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-6.3993 1.2233 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6931 2.5629 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 1.9534 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 -1.0723 -0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5587 0.2571 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1459 0.3830 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6108 -0.7808 -0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7759 -0.0941 -0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7868 -1.5324 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -0.1424 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 -0.2183 0.8112 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3000 -1.5126 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 0.1258 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -1.6433 0.4477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3064 -2.0952 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7956 0.6522 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 1.8972 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8389 -2.0618 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0298 -2.2266 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 0.4707 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7908 1.4550 -0.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7188 -0.3948 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 0.9362 0.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7170 0.2299 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6385 2.4395 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 -1.6908 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1536 0.7890 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6031 -0.5821 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 -1.0730 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6350 0.2778 -2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 -2.6647 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 2.3204 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 1.8120 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 1.0318 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 0.5617 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -2.5410 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 -0.8906 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1742 -0.0673 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7663 -1.8372 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -2.2509 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -2.3412 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 -2.9515 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1289 0.0647 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 1.7024 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 2.5378 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 2.0749 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -3.0604 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 -1.3932 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -2.0889 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -3.1999 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 -2.3417 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 0.8873 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5673 1.9337 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7759 -1.4701 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -0.0826 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 -0.2230 2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 0.9044 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -0.0702 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7345 0.3051 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 1.2433 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 3.3675 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2416 2.7147 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 -2.6608 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3458 -1.6196 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4793 0.9174 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6947 -0.6665 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 -0.7112 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 -1.3224 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2461 -0.8597 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 -1.9738 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1016 1.1329 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7058 0.4373 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 -0.6135 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 -3.6778 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 -2.4204 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 -2.6936 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 2.4168 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 2.5009 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 3.1274 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6765 2.0840 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1521 3.2378 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 80 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 20 2 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 21 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 32 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 33 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
PSVZSZBQAZPKNI-IEGIENCHSA-N
4.4 Canonical SMILES
CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)C(=O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)C(=O)O
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
