3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
3.8520 -1.9368 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3040 -1.1259 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2709 1.4988 -1.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7383 2.4311 0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 -0.6029 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1102 -0.7260 0.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3522 -0.8766 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 0.8088 0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9502 0.5306 -0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4981 0.7934 -0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7529 -1.7773 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3347 -0.3624 0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7824 -1.9908 -0.3897 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8567 1.8565 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 1.8355 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 -1.6995 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3843 0.4158 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7678 -0.0213 -0.3848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3736 2.0184 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -2.1348 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0532 -0.8982 -0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8281 1.5202 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 0.7270 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 -0.3872 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 -0.6932 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4142 0.5263 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2056 1.5624 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -0.2115 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 -2.2155 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 -0.8186 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8002 -0.3061 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4322 0.9012 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3351 -0.9279 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3345 0.4546 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2146 1.8322 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 -0.0984 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -1.8612 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 1.1280 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 0.5493 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -2.7099 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -1.9129 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -2.8881 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 2.8545 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 1.6801 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 2.6979 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0729 1.9583 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 -1.9264 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 -2.5324 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 -0.2978 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 2.8704 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 2.3758 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6874 -3.0074 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1168 -2.3343 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2669 -0.8561 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3884 1.8725 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3119 1.9326 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 -0.0612 -2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 1.6708 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 0.5658 -2.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 0.5456 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 -0.5499 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 -1.1961 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 -0.4043 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 1.4645 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4398 0.5049 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8746 -0.2950 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -2.7462 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8912 -0.3833 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2984 -0.4547 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 0.8795 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 -2.5550 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6766 -2.7351 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9988 -2.5924 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7980 2.2354 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4717 -0.6123 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5028 -1.9092 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6182 1.5075 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2693 -0.6074 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8476 -1.7865 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7358 1.3217 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1815 -0.1397 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7814 -0.1538 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6023 2.1327 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1292 1.3622 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5107 2.7439 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 67 1 0 0 0 0
2 21 1 0 0 0 0
2 68 1 0 0 0 0
3 27 1 0 0 0 0
3 74 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 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
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 29 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
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 35 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
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
35 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
4.2 InChl
InChI=1S/C31H50O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-25,32-33H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
4.3 InChlKey
JAIDDVHUAQNJDH-AWYYEBERSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C
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
