3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102107 0 1 0 0 0 0 0999 V2000
-4.8439 1.1131 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4498 2.5996 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 1.2525 -2.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6367 -1.0809 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3143 1.9627 0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5290 0.1819 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8558 -2.5734 0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 -3.7065 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8626 0.8976 0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8664 0.1793 -0.4545 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5159 0.9146 -0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0741 -0.1346 0.8938 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1860 1.1976 0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0701 1.3169 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6853 1.6740 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 2.0394 1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 -0.6349 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 -0.3574 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 -0.8569 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4417 -0.0603 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 0.4784 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9533 0.4619 -0.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4557 2.1928 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 0.6592 -0.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4044 1.1164 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 2.1897 -1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 0.3882 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 -0.7494 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 -1.4006 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7023 -2.0694 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 0.2592 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2346 -2.2631 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2828 1.6488 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 3.1170 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9055 -0.9499 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7722 1.4531 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5914 -3.3742 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7467 -2.7034 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7769 0.1981 0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1827 0.7524 -0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2534 -0.2408 0.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5286 -2.0529 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9782 -1.6400 -0.1680 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1973 -3.3959 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 -0.7277 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 0.2146 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 1.9625 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 0.4383 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 3.0321 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 2.2113 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 -1.2354 -2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 0.3800 -2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5058 -1.1002 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 -1.0506 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 -0.2007 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 1.2028 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5190 -0.3047 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 2.0213 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7051 2.9653 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 2.6591 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4797 -0.2979 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1777 1.1105 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1980 2.1813 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 3.0981 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 2.3612 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5512 2.1418 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 1.2674 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 -0.3936 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 -1.0847 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 -2.1314 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 -1.9476 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 -1.1520 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 -2.9777 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 -1.9653 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9058 0.1519 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 1.1485 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3498 1.8957 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1676 0.6626 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 2.3865 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 3.8191 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 3.4624 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 3.2166 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9975 -1.0511 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6618 -0.7544 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 -4.3242 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 -3.5372 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2556 -3.1187 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2755 -3.6433 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5446 -1.9653 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8302 -2.8674 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 0.1175 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 3.2537 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3311 1.0081 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3258 -0.2566 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 -2.1360 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1939 -1.6458 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 2.5630 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8218 -4.2018 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3130 -3.3470 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1836 -0.4759 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8443 -3.3905 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 -4.5601 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 39 1 0 0 0 0
2 36 1 0 0 0 0
2 92 1 0 0 0 0
3 36 2 0 0 0 0
4 39 1 0 0 0 0
4 42 1 0 0 0 0
5 40 1 0 0 0 0
5 97 1 0 0 0 0
6 41 1 0 0 0 0
6100 1 0 0 0 0
7 43 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 24 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 28 2 0 0 0 0
18 28 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 30 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 25 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 31 1 0 0 0 0
22 36 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 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
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 35 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
32 38 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 40 1 0 0 0 0
39 91 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 43 1 0 0 0 0
41 94 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 96 1 0 0 0 0
44 98 1 0 0 0 0
44 99 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-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
4.3 InChlKey
ZNFRITHWVZXJRK-YHFBEQRYSA-N
4.4 Canonical 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]([C@H](O6)CO)O)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
