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
-3.2536 -2.4784 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5554 1.6932 -1.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8180 1.2236 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 -3.2710 0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -1.8497 2.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -0.7300 -0.1990 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3790 0.5462 0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8116 -0.2804 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9577 0.5274 0.6117 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6446 -0.0962 -0.6588 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5352 -1.3154 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 0.4033 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 0.3823 0.5041 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0332 -1.4537 -1.0802 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6712 -0.9981 0.0483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5634 -1.5226 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 1.0600 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 -0.0733 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 2.0251 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 -1.4102 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5405 -1.8434 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 1.6292 -0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9083 0.9803 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 0.7733 -1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 -0.1653 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2125 -1.0342 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 2.3541 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3875 1.4797 0.0163 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7057 1.1618 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8649 0.1677 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 -1.3007 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 -0.1056 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 -2.0563 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 2.9450 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2077 2.6322 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 1.3111 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 0.5889 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 -2.2975 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -0.6945 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 0.4627 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5170 -1.7844 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 -2.4228 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -1.7381 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 0.4874 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 2.1027 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 2.7038 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 2.3196 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 -2.3785 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 -0.7042 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 -1.6302 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3170 -2.8213 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -1.9815 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 1.4247 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0758 0.5992 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 0.7589 -2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6140 1.7951 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 -1.2477 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 0.0722 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 0.1970 2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 -1.9409 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 -1.0927 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 2.6978 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2549 3.1716 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6217 1.4437 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9528 0.0744 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6616 0.1625 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6022 -2.2278 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3437 -1.4437 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8335 -1.2293 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9907 -0.0447 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 0.7494 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6545 -1.0186 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 3.0931 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 3.8154 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5604 2.9789 1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 -3.3002 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 2.7766 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2812 2.4335 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0143 3.5730 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 2.4272 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 -3.9689 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 76 1 0 0 0 0
2 22 1 0 0 0 0
2 80 1 0 0 0 0
3 29 2 0 0 0 0
4 33 1 0 0 0 0
4 81 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 23 2 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 29 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 27 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 28 1 0 0 0 0
22 34 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 1 0 0 0 0
28 35 1 0 0 0 0
28 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,12aR,14bS)-1,8-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-20,22-23,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,22-,23+,26-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
FBFIXJZBTJKFHW-YMRXGCIXSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(=O)C5(C)C)C)O)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)[C@@H]2[C@]1(C)O)C)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
