3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
5.0847 1.7915 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 3.0215 -1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8493 -0.9772 1.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -2.9933 -0.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 -1.5931 -2.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -0.9067 0.0008 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1362 0.3878 -0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6810 0.2292 -0.8374 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0605 -0.4422 0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3635 -0.4800 0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2342 -1.6802 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 -1.8498 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 -0.4754 0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8276 0.4198 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 0.5035 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3037 1.6513 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 1.1650 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 -1.6842 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -0.8353 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1313 -1.8813 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 -1.4349 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 0.9891 0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8364 1.6616 -1.0160 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9057 -0.5226 -2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 1.1269 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 0.4534 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8202 1.6892 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -0.6771 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3527 1.8385 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 -0.9893 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5798 -1.3988 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9614 0.5018 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 -1.8192 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 2.2885 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6770 2.9217 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 1.0476 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 0.1354 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 -2.6719 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 -1.1708 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1841 -2.3540 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 -2.5324 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6883 0.7474 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 2.3038 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 2.1300 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 0.7958 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 2.2170 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 -2.0732 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 -2.5085 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 -2.1714 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3074 -2.8300 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 -1.4619 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8557 -2.3874 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 -0.7773 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5343 1.0233 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 1.1746 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7738 -0.1539 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -1.5953 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -0.4047 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 1.7293 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2279 -0.0059 2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 1.4397 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 0.6338 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4214 1.5822 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3898 2.6217 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9890 -1.5873 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0458 -0.5686 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 -2.0140 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1018 -0.3590 2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6747 -1.3620 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2814 -2.4420 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3214 -1.1269 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 0.5735 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6545 0.2926 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4177 2.6906 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8957 3.4072 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5356 3.2490 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0434 2.4165 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 1.5723 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 3.0537 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 3.8892 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 2.6581 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1529 -1.8529 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 -3.6442 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 75 1 0 0 0 0
3 30 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 25 2 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 23 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 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 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 32 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
RWNHLTKFBKYDOJ-LHFSSXJCSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)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
