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
-6.8398 -1.7909 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 2.7732 1.8594 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 1.0533 2.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 0.7909 -3.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 -0.9912 -2.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 1.2348 0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4870 -0.0211 1.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0861 -0.1304 0.8628 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8088 1.1826 0.4887 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4573 -0.0545 -0.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2704 1.2282 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 1.1398 -1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9969 -0.2178 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 -0.2005 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -0.2485 0.4121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7931 -1.3265 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -1.4743 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 0.5722 -0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4958 2.1273 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 2.5857 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 2.0253 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7191 -1.0921 0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7746 0.9920 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -1.2971 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7854 -2.1164 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -1.6467 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0522 0.5882 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1670 1.6322 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -1.5614 0.4210 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7521 1.1259 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 -0.8887 -2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 -0.8109 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0137 0.0169 -2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 -2.2558 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9065 -2.9439 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 0.0418 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 -0.9380 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 0.3981 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 2.1484 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2522 2.0804 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 1.0714 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 0.2982 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2163 -1.6819 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9644 -2.1154 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -2.2469 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 -1.3043 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1318 1.8832 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 3.1788 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 2.5249 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 2.9361 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 3.4048 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 2.6381 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 2.4866 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1277 -0.4559 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8460 1.9381 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2495 1.1634 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8028 0.7416 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1339 -2.2777 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3822 -2.7717 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3422 -2.7861 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -2.3279 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4558 1.1491 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 1.1121 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6470 -1.0066 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 1.7124 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 1.7412 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8181 0.9574 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5738 -0.3113 -3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 -1.8974 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1435 -0.9721 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 -1.3727 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7416 -0.7264 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 -2.2327 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 -3.3057 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8955 -1.7147 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2723 -2.2683 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 -3.5847 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7947 -3.4511 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9821 -2.8568 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 3.0807 2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 0.4466 -4.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 76 1 0 0 0 0
2 28 1 0 0 0 0
2 80 1 0 0 0 0
3 28 2 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 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 16 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 28 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 24 2 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 42 1 0 0 0 0
16 24 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 27 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 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 25 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 34 1 0 0 0 0
26 61 1 0 0 0 0
27 32 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21+,22-,23+,27+,28-,29-,30+/m0/s1
4.3 InChlKey
OJUYFGQEMPENCE-MKMUDBSDSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@@]3(CC[C@H]5[C@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]2[C@@H]1C)C(=O)O)C(=O)O
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
