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
5.7731 1.2719 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7631 -2.6032 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 -1.4039 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 -0.7976 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3747 0.5369 -0.2862 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9363 0.6173 -0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7496 -0.9190 0.1441 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7570 -0.5064 0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6345 -1.9589 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 0.4598 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -1.9130 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -0.4490 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 0.6572 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7764 1.7111 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 -1.3398 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 1.9947 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 -0.5957 -0.6643 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6702 -1.3965 -1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 -0.8084 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 1.5856 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8352 0.9918 0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0006 0.4786 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0694 2.0853 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 1.5873 0.7638 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2599 -2.0169 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8745 -0.1479 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1402 1.9343 0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9542 -1.4320 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 -0.8782 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8184 0.7060 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 -1.5510 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 1.0744 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 3.0253 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 0.5955 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 -0.2930 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -1.9534 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -2.9314 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -2.5354 0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -2.4100 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 1.2562 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 2.6468 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 1.8126 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -2.3289 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6995 -0.6523 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 2.2163 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 2.7920 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7900 -1.0268 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -2.4541 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -0.3494 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0487 -0.2508 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -1.8285 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2204 2.5468 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 1.0672 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -0.5200 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 0.6970 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 1.1962 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 2.0542 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 3.0700 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 2.5402 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -1.5943 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 -2.6405 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -2.7536 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 -1.0003 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 0.4365 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8371 2.3625 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5448 -1.2810 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0408 -1.3001 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 -2.4756 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4876 -1.8358 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 -0.1429 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9818 -1.0026 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6687 1.0231 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2476 0.0884 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 0.4694 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 1.9401 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 0.5719 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 2.1533 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 2.7080 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5045 3.9281 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 3.3053 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1141 -3.2361 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 77 1 0 0 0 0
2 31 1 0 0 0 0
2 81 1 0 0 0 0
3 31 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 14 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 16 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 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 20 2 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 17 1 0 0 0 0
13 24 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 31 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 23 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 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 32 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 30 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
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)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
WCGUUGGRBIKTOS-XEEVBKLOSA-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)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
