3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
-3.9411 -1.1535 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3238 -1.4378 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5659 -0.2195 2.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4519 0.7521 -2.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6051 2.0979 -0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9479 0.7074 1.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 -1.3347 0.1223 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1717 -0.8418 -0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7052 -0.1607 0.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6473 0.4685 0.2201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1909 -0.5263 0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0472 0.9119 -0.2604 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1938 -1.7874 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0861 -0.1990 -0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2095 -2.5897 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 1.1344 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2944 -1.9355 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5935 1.5785 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7678 -2.9625 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7095 -1.4512 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7201 -2.1738 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7207 2.1561 0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7283 0.6537 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -1.7489 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0062 -0.5570 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3752 0.4966 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2276 1.9327 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 -0.7252 1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 -0.9114 -0.9416 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2199 0.3249 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2681 -0.5987 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -3.2518 -1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 -2.7810 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2575 3.4585 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4076 3.6224 -1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 4.4246 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 -0.1131 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0041 -0.2101 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9656 0.7000 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2762 0.7044 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3280 1.4051 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4310 0.0076 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5689 1.4090 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6716 0.0118 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7406 0.7124 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 0.0805 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7142 0.2393 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9860 1.0769 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -1.4894 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 -3.4566 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 -2.4402 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 1.0185 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 1.9620 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0406 -2.7938 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 -2.3254 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 2.4270 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 1.9516 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 -3.8239 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -3.3127 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7539 -1.2503 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4213 -2.2672 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5647 2.1565 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 0.9757 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 1.5213 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -2.1667 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3025 -0.9225 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -2.5452 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 0.1902 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7541 -1.4650 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -0.1911 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4360 0.5329 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3018 0.0359 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7061 2.6512 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7672 2.0150 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 -0.1271 2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 -1.7646 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0175 -0.4148 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -0.6827 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6065 0.1997 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 1.2145 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5454 -4.2205 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 -3.4202 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5520 -2.9508 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 -2.0482 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 -3.1933 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 -3.6026 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2243 4.6611 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 3.0113 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4055 3.3706 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4584 -1.7072 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 5.3653 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 4.2990 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1099 -1.0449 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 1.5010 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1962 1.9478 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6225 -0.5328 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7910 -0.5312 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3028 2.5178 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8792 0.1744 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 37 1 0 0 0 0
2 31 1 0 0 0 0
2 90 1 0 0 0 0
3 31 2 0 0 0 0
4 37 2 0 0 0 0
5 43 1 0 0 0 0
5 98 1 0 0 0 0
6 45 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 47 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 48 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 49 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
14 31 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 18 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 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 29 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 27 1 0 0 0 0
22 34 1 0 0 0 0
22 62 1 0 0 0 0
23 30 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 27 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 30 1 0 0 0 0
29 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 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 91 1 0 0 0 0
36 92 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 94 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 95 1 0 0 0 0
42 44 2 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
4.3 InChlKey
MNUNUJQYFJZRHQ-VZLLCJDWSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C(=O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 牛大力 |
Millettiae Speciosae Radix |
- |
7. 相关靶点
8. 相关疾病
