3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
-5.2318 -0.1629 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5720 -2.6185 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3345 -1.9184 1.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0650 1.1247 1.3697 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6780 2.7394 -1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0173 -0.8494 -1.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3064 1.6956 -0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 -1.0975 -0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5599 -0.1581 0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9245 -0.6348 1.0399 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7395 -0.2537 -0.7178 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6191 -0.9942 -0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5780 -1.5878 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 -2.0862 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1756 -1.2211 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 0.3257 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 0.3244 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9780 0.6373 0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6919 0.5663 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6668 -1.1517 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7780 -0.3931 -0.3943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8828 -2.3703 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8260 0.0116 0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1022 -0.6395 -1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 -1.7997 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 0.5757 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 0.3671 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 0.9671 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 2.0984 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2512 0.0347 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7061 2.4919 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7454 -1.2788 -1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 -2.5457 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4309 1.4818 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8504 -1.7052 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 3.8930 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3642 2.5585 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9215 1.0799 0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3103 1.3647 -0.9426 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4752 0.4854 -1.4164 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0877 0.1930 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6124 0.4504 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3926 0.7485 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5098 -0.0903 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 -2.3841 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -0.7854 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 -2.3492 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 -3.0158 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 -0.3935 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 1.2572 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3615 0.5798 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5100 1.4727 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 0.7739 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 -1.2741 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 -2.1628 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 -2.1470 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0483 -2.9136 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 -3.1021 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 0.8683 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 -1.3747 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 0.2766 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8569 -1.7823 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -2.7839 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 -1.7693 2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3808 0.9873 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4597 -0.3947 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6461 1.2885 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 0.6887 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8235 1.7491 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 1.4449 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 2.2733 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 2.7799 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7513 -0.6105 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8047 -0.1131 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8219 -1.4099 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5093 -0.3684 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -2.1300 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -2.5444 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6609 -2.7415 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -3.3991 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5034 1.7121 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0637 1.5798 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 4.6420 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8518 4.2068 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3562 3.9116 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8573 3.2919 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3400 1.5999 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4150 2.8598 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 1.9002 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6303 -3.4756 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4536 1.2115 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8536 0.8645 -2.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8929 0.3209 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7057 -0.8272 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3337 -0.3311 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4142 2.8975 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7349 -1.2126 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0444 1.6194 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 38 1 0 0 0 0
2 35 1 0 0 0 0
2 90 1 0 0 0 0
3 35 2 0 0 0 0
4 38 1 0 0 0 0
4 41 1 0 0 0 0
5 39 1 0 0 0 0
5 96 1 0 0 0 0
6 40 1 0 0 0 0
6 97 1 0 0 0 0
7 42 1 0 0 0 0
7 98 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 23 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 26 2 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
18 51 1 0 0 0 0
19 27 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 34 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 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
34 81 1 0 0 0 0
34 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
38 39 1 0 0 0 0
38 89 1 0 0 0 0
39 40 1 0 0 0 0
39 91 1 0 0 0 0
40 42 1 0 0 0 0
40 92 1 0 0 0 0
41 42 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1
4.3 InChlKey
HZLWUYJLOIAQFC-SMRQUVCNSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
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
