3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
1.2385 0.7210 1.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 -1.2332 0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4322 -3.4396 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 0.9297 2.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7628 2.2150 0.8642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 -0.6292 -0.7522 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5667 -0.4765 -0.3551 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0745 0.9580 -0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8871 0.4777 0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4870 0.9494 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8821 2.0202 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 0.3581 -0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3524 1.8820 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -2.0113 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -1.5855 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8706 -1.0687 0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1335 -2.1829 -0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3220 -0.5668 -2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 1.3245 -2.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 -0.2441 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 2.3039 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 -1.3633 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0989 0.7870 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 1.2805 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 2.2873 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -0.0926 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3744 1.1610 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 -1.1422 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3985 0.2276 2.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 1.3400 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0559 -0.9519 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6001 0.2855 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2672 -2.4825 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0007 -2.0380 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 -0.6550 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 0.3200 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5561 3.0328 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 1.9666 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 2.6452 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 2.1252 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 -2.1817 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 -2.8206 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -1.7088 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 -2.5448 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 -1.2413 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 -2.2555 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 0.4478 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 -1.0023 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -1.1291 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 0.6054 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 2.3076 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6239 1.3965 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 2.6219 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 3.1161 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 -2.1610 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 0.0753 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7477 1.7702 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 0.8644 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9761 3.2504 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 2.1559 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7384 -0.6081 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9858 -4.1329 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1892 0.3373 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 0.8227 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 -0.8510 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8843 1.5163 2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1987 2.3024 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6741 0.4511 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 -3.2648 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -2.5644 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7529 -2.7192 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9467 -2.2158 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0391 -1.7703 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8044 -2.9681 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 29 1 0 0 0 0
2 16 1 0 0 0 0
2 61 1 0 0 0 0
3 17 1 0 0 0 0
3 62 1 0 0 0 0
4 24 1 0 0 0 0
4 66 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 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
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 2 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 33 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 32 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,4aR,6aR,6bR,14aR,14bR)-2,3-dihydroxy-6b-methoxy-4,6a,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-4-carboxylic acid
4.2 InChl
InChI=1S/C29H40O5/c1-16-7-8-18-11-14-29(34-6)19(23(18)17(16)2)9-10-21-26(3)15-20(30)24(31)28(5,25(32)33)22(26)12-13-27(21,29)4/h7-9,20-22,24,30-31H,10-15H2,1-6H3,(H,32,33)/t20-,21-,22-,24+,26-,27-,28+,29+/m1/s1
4.3 InChlKey
VTDWUHQUEUBDSA-JBVVEPJJSA-N
4.4 Canonical SMILES
CC1=C(C2=C(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)OC)C=C1)C
4.5 lsomeric SMILES
-
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
