3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
7.3975 0.5778 1.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 -1.2938 1.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8744 1.5358 1.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6919 2.0738 1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -0.7488 -0.0537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6273 0.7176 -0.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2279 0.9113 -0.2098 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4401 -0.7714 0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0213 -0.4378 -0.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0246 -1.5518 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3195 0.2666 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 0.1089 -0.1200 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4819 -1.5993 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3618 -1.3624 -0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6119 -0.3516 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 -2.2065 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 1.5812 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 1.5492 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 -2.2945 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1279 -1.3421 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 1.3116 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 0.3639 1.0132 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7557 1.1594 -0.8686 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5072 1.9124 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -0.4035 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 1.6936 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8656 -1.4620 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2511 1.0084 -0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7664 -0.4328 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 -1.8746 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2512 -1.7723 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 0.3440 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 1.1921 -2.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5557 1.5975 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 1.1113 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -0.7387 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 -2.5818 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 -1.1158 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0296 0.3312 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 -1.6978 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 -2.5363 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 -2.8899 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -2.6191 -0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 1.4507 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 2.6382 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 0.9411 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 2.5392 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -3.3357 0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -2.0689 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 -1.1026 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -0.9608 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -2.4337 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 2.0787 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7296 -0.2884 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4267 2.1516 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 2.2494 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 1.4763 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 2.8408 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 0.5734 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 -0.3550 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -1.1495 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6350 2.4463 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5210 2.0945 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2354 -2.4696 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8325 1.6256 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7793 -0.5062 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8658 -0.7032 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 -1.4870 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 -1.6179 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -2.9663 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9927 -2.3491 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9347 -2.3440 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3465 -1.7216 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3098 0.0389 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7443 0.0884 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3062 1.4293 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 0.9081 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 0.5471 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 2.2081 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5757 0.9936 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9434 -1.4306 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0656 1.9212 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 80 1 0 0 0 0
2 27 1 0 0 0 0
2 81 1 0 0 0 0
3 34 1 0 0 0 0
3 82 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
14 30 1 0 0 0 0
15 22 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 26 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 28 1 0 0 0 0
23 33 1 0 0 0 0
23 55 1 0 0 0 0
24 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
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 34 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
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 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 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,22-,23-,24+,27-,28-,29+,30+/m0/s1
4.3 InChlKey
IWVWTVWLRSUYNC-ULUYBTNLSA-N
4.4 Canonical SMILES
CC1C(CC(C2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=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
