3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
3.7553 2.8202 0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1257 -1.1446 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9650 1.7635 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 0.8476 -0.1524 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4848 -0.4919 -0.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7885 0.4578 0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0620 -0.3901 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6492 0.4344 0.5345 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4935 1.7066 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 -0.5392 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 -0.6786 -0.5690 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7130 0.7225 -0.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9954 1.8294 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 1.7423 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2148 0.4243 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7408 -1.3309 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 -1.8295 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1678 1.5212 0.6782 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5942 1.7030 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 -1.6793 0.5156 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7536 -1.3016 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 -0.2465 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -1.0550 0.6826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4365 0.2062 -2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2622 0.5329 -0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1818 -1.8741 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 -1.7864 0.4604 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7344 -0.4004 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4033 1.4890 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 1.1272 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 1.1880 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -3.0678 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 -2.7001 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 -1.0770 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 -0.0878 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4110 1.2853 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 2.7131 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -1.1299 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 2.4232 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 2.4058 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 2.4803 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 2.2603 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -2.3775 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9844 -1.0129 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3612 -2.4050 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 -2.3613 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 1.0034 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 1.2339 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 2.6974 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 1.9003 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 -1.3075 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2718 -1.9820 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 0.3365 2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -0.3803 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 -1.2399 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -1.5272 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6573 0.0455 -2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3167 -0.2618 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 1.2822 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 0.1100 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -2.9203 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 -1.5819 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3922 -2.2051 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8285 -0.4847 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 0.0327 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 1.6161 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8559 2.4866 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 0.9497 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9161 1.3352 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 0.5479 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3978 2.1011 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8122 1.0528 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5537 2.2651 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 0.8243 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -3.7509 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8201 -3.0191 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 -3.5190 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 3.2390 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3307 -2.4102 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7793 -2.6523 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4175 -3.7470 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3648 -2.0842 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 1.5740 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 78 1 0 0 0 0
2 23 1 0 0 0 0
2 82 1 0 0 0 0
3 25 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 21 2 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
12 29 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
17 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
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 32 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 33 1 0 0 0 0
27 63 1 0 0 0 0
28 64 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
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 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 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,6bS,8S,8aR,9S,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,9-triol
4.2 InChl
InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h9,17-18,20-25,31-33H,10-16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
BEGONBGYCMTFIR-RZAVEIDBSA-N
4.4 Canonical SMILES
CC1CC(C2(C(CC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)O)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@@]2([C@H](C[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)C)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
