3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96101 0 1 0 0 0 0 0999 V2000
-3.8031 0.0361 -0.9471 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6998 -2.5488 -1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6324 3.3417 -0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6285 1.3745 -2.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4381 2.6276 2.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 -0.8178 0.3524 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6822 -0.9510 0.9528 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0869 -2.3750 1.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0384 -1.9893 -0.6635 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3945 -1.9348 -1.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2762 0.9082 0.5384 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6946 -0.1611 1.5627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6903 -3.4527 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7512 -3.3618 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.2144 1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 0.5401 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -2.5120 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 0.2180 -0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4992 0.2927 2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -1.5450 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -0.4656 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5985 0.4749 -1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8627 -0.7899 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4988 1.1504 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 -2.7321 2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 2.1480 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 -1.0292 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 -2.6806 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -1.9109 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 -2.6633 -2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8673 2.3699 -0.0752 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1829 1.3648 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 3.0864 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9917 1.6168 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8053 0.3549 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 0.9527 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6502 1.3936 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 2.6816 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 0.5202 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1191 3.0961 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9926 0.9348 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5243 2.2227 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3012 -0.8088 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 -1.8616 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5026 -0.3137 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 -4.4560 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3503 -3.3761 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 -4.1572 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 -3.5801 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 1.1705 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 0.1976 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4085 1.2918 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 0.9522 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 -3.5420 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 -2.4049 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1137 -0.1784 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6684 1.3128 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -0.3054 3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 -0.4620 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 1.4923 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 0.1578 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -1.7720 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -0.4171 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.1223 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6439 -2.8836 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8427 -3.6725 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 -1.9651 3.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 1.8214 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 2.7252 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 -1.6357 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5282 -0.7509 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -2.2789 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 -3.7492 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 -2.9071 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 -2.2054 -3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 -3.7206 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0369 -2.6250 -3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4915 2.0229 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.5366 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 2.0900 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 1.8722 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0682 3.5636 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 3.9155 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7955 2.1023 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6451 0.7816 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 2.3497 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2172 -0.0732 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6400 -0.4628 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5781 1.0010 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 -3.0148 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8880 4.0370 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 3.3749 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6676 -0.4924 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5293 4.1009 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3020 0.2440 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6014 1.8980 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 36 1 0 0 0 0
2 28 1 0 0 0 0
2 90 1 0 0 0 0
3 31 1 0 0 0 0
3 91 1 0 0 0 0
4 36 2 0 0 0 0
5 42 1 0 0 0 0
5 96 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 43 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 44 1 0 0 0 0
10 21 1 0 0 0 0
10 28 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 26 1 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 19 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 22 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 29 2 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 31 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 33 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 29 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 33 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 92 1 0 0 0 0
39 41 2 0 0 0 0
39 93 1 0 0 0 0
40 42 2 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 4-hydroxybenzoate
4.2 InChl
InChI=1S/C37H54O5/c1-33(2)27-13-9-24-21-34(3)18-15-29-36(5,28(34)14-12-26(24)35(27,4)19-16-30(33)40)20-17-31(37(29,6)22-38)42-32(41)23-7-10-25(39)11-8-23/h7-11,26-31,38-40H,12-22H2,1-6H3/t26-,27-,28-,29+,30-,31-,34-,35+,36+,37+/m0/s1
4.3 InChlKey
HILQHHOOZLOZSQ-DSUCDIQHSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)OC(=O)C6=CC=C(C=C6)O)C)C)C)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)CO)OC(=O)C6=CC=C(C=C6)O)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
