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
6.7279 -1.2268 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -2.6339 -0.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8585 1.5509 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 3.0655 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 1.7149 2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3062 0.8678 -0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5944 -0.2526 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0242 -0.3540 0.5038 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1616 0.3656 -0.7221 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2925 0.2936 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1841 1.4036 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 0.3192 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6520 1.6151 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9236 -0.3663 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -1.7050 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -0.8407 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 1.5793 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 -0.4967 0.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1176 0.8389 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1159 2.0383 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -0.8183 0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5128 -2.0389 0.5196 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9320 0.6130 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 1.3387 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2784 -0.8745 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -0.6410 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 -1.7377 -0.4546 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4541 1.6621 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 0.1623 -1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6537 0.7096 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 -0.5073 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 -1.7509 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 1.8918 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 -3.0525 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2741 -2.7333 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 -1.1638 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -0.4379 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 2.3453 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 0.7084 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 2.4045 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 1.9837 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 -2.4525 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -1.8543 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 -0.2025 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5213 -1.8493 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 1.8909 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8714 2.4528 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 -0.6747 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 1.8408 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 2.9763 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 2.2599 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 -0.4374 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9844 -2.8073 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 1.6837 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 0.4329 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2884 0.3916 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9519 2.2763 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6634 0.6251 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -1.3595 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 -0.2175 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 -1.5713 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 -0.9250 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -1.6316 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 2.4981 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 1.8971 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4779 0.1600 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 0.9789 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 -0.7722 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0783 1.6050 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1113 0.6552 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 -0.4138 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1999 -0.5539 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0432 -1.9051 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 -3.2248 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 -3.0536 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 -3.9083 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 -3.4563 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2193 2.3973 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8695 -3.6361 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3563 -2.6547 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3761 3.7605 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 73 1 0 0 0 0
2 22 1 0 0 0 0
2 77 1 0 0 0 0
3 28 1 0 0 0 0
3 78 1 0 0 0 0
4 33 1 0 0 0 0
4 81 1 0 0 0 0
5 33 2 0 0 0 0
6 8 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 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 17 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 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 25 2 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 30 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 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 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 32 1 0 0 0 0
27 34 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 2 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 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1
4.3 InChlKey
FFMVHFPLIIYYNC-GZUBHELFSA-N
4.4 Canonical SMILES
CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)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
